anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C1(=CC=CC=C1C(=O)OCCCCCCC(C)C)C(=O)O C1(=CC=CC=C1C(=O)OCCCCCCC(C)C)C(=O)O is A phthalic acid monoester obtained by formal condensation of one of the carboxy groups of phthalic acid with the hydroxy group of isononanol. It has the role of human xenobiotic metabolite . It is also related to or classified as phthalic acid monoester .
The molecule CC1=C(C=C(C=C1[N+](=O)[O-])NC(=O)C)N is a member of the class of amino-nitrotoluenes that is 2-amino-6-nitrotoluene bearing an additional acetamido group at position 4. It has a role as a xenobiotic metabolite. It is an amino-nitrotoluene, a member of acetamides and an aromatic amide.
The molecule CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3CCCC3)C is N-[(4R,7S,8R)-5-[cyclopentyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCOC(=O)C1=CC=C(C=C1)[NH3+] is an ammonium ion resulting from the protonation of the amino group of butamben. It is a conjugate acid of a butamben.
The molecule [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(=O)c1ccccc1 [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(=O)c1ccccc1 is 2-beta-benzoyloxy Ejpa-2. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule C[C@H]([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O is the conjugate base of D-fuconic acid; major species at pH 7.3. It is a conjugate base of a D-fuconic acid.
The molecule CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CC is a phosphatidylcholine 36:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (6Z,9Z,12Z,15Z)-octadecatetraenoyl respectively. It derives from an octadecanoic acid and an all-cis-octadeca-6,9,12,15-tetraenoic acid.
The molecule CC/C(=C\\CC/C(=C/C(=O)[O-])/C)/CC[C@@H]1[C@](O1)(C)CC is a polyunsaturated fatty acid anion that is the conjugate base of juvenile hormone I carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion and a branched-chain fatty acid anion. It is a conjugate base of a juvenile hormone I acid.
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C is 1-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@@H](CO)O)O)O)O)O)O)N=C(NC2=O)N is dianion of GDP-D-glycero-alpha-D-manno-heptose arising from deprotonation of both free OH groups of the diphosphate. It is a conjugate base of a GDP-D-glycero-alpha-D-manno-heptose.
The molecule [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(COC(C)=O)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(C)=O)OC(C)=O is Ejap-2. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule Oc1ccc2oc3cccc(O)c3c(=O)c2c1 Oc1ccc2oc3cccc(O)c3c(=O)c2c1 is A member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1 and 7 and an oxo group at position 9. It has been isolated from Cratoxylum cochinchinense. It has the role of metabolite . It has the role of plant metabolite . It is also related to or classified as phenols  . It is also related to or classified as xanthones .
The molecule CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCO)O is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 5-hydroxypentanoic acid. It derives from a pentanoyl-CoA and a 5-hydroxypentanoic acid. It is a conjugate acid of a 5-hydroxypentanoyl-CoA(4-).
The molecule CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C is a phosphatidylcholine 31:0 in which the fatty acyl groups at positions 1 and 2 are specified as pentadecanoyl and hexadecanoyl respectively It has a role as a Papio hamadryas metabolite.
The molecule CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O is a ceramide obtained by formal condensation of the carboxy group of icosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from an icosanoic acid.
The molecule O=C1C2=C(O)C(O)=C(N)C=3C2=C(C(OC)=CC3O)C(=C1)C O=C1C2=C(O)C(O)=C(N)C=3C2=C(C(OC)=CC3O)C(=C1)C is Paecilomycone C. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .
The molecule O=[N+]([O-])NCC(=O)O O=[N+]([O-])NCC(=O)O is Nitraminoacetic acid. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule O1C(=NC(=C1C)C(=O)NC/C=C/C=C)CC(=O)C=2N=C(OC2C)/C=C/C3=CC(O)=C(OC)C=C3 O1C(=NC(=C1C)C(=O)NC/C=C/C=C)CC(=O)C=2N=C(OC2C)/C=C/C3=CC(O)=C(OC)C=C3 is siphonazole. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4 C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4 is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)\C=C\c1ccccc1)OC(C)=O [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)\C=C\c1ccccc1)OC(C)=O is Celafolin A-1. It has the role of metabolite . It is also related to or classified as sesquiterpenoid .
The molecule CC1=CC(=C(C2=C1OC3=C(C(=C(C(=C3C(=O)O2)C)Cl)O)C=O)C)OC is a member of the class of depsidones that is 11H-dibenzo[b,e][1,4]dioxepine substituted by methyl groups at positions 1,6 and 9, chloro group at position 2, hydroxy group at position 3, formyl group at position 4, methoxy group at position 8 and an oxo group at position 11. It is a lichen metabolite isolated from several Psoroma species. It has a role as a lichen metabolite, an apoptosis inducer, an antineoplastic agent and an antimicrobial agent. It is a member of depsidones, an organic heterotricyclic compound, an aldehyde, an organochlorine compound, a member of phenols and an aromatic ether.
The molecule CCCCCC1=CC(=C(C(=C1)O)C/C=C(\\C)/CCC=C(C)C)O is a member of the class of resorcinols that is resorcinol which is substituted by a (2E)-3,7-dimethylocta-2,6-dien-1-yl group at position 2 and by a pentyl group at position 5. It is a natural product found in Cannabis sativa and Helichrysum species. It has a role as an appetite enhancer, a plant metabolite, a cannabinoid receptor agonist, an anti-inflammatory agent, an antibacterial agent, a neuroprotective agent and an antioxidant. It is a phytocannabinoid and a member of resorcinols.
The molecule OC(CCCC(=O)O)C OC(CCCC(=O)O)C is A medium-chain fatty acid that is hexanoic acid substituted at position 5 by a hydroxy group. It has the role of human urinary metabolite . Its functional parent is hexanoic acid . It is a conjugate acid of 5-hydroxyhexanoate . It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as (omega-1)-hydroxy fatty acid .
The molecule CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O.C(=C/C(=O)O)\\C(=O)O is a fumarate salt prepared from equimolar amounts of bedaquiline and fumaric acid. It is used in combination therapy for the treatment of pulmonary multi-drug resistant tuberculosis by inhibition of ATP synthase, an enzyme essential for the replication of the mycobacteria. It has a role as an antitubercular agent and an ATP synthase inhibitor. It contains a bedaquiline(2+).
The molecule C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C=O)C(=O)O is a C20-gibberellin. It has a role as a plant metabolite. It is a dicarboxylic acid and a C20-gibberellin. It is a conjugate acid of a gibberellin A19(2-).
The molecule OCC(SC1=CC=C(Br)C=C1)C(=O)C(\CC(O)=O)=C/SC1=CC=C(Br)C=C1 OCC(SC1=CC=C(Br)C=C1)C(=O)C(\CC(O)=O)=C/SC1=CC=C(Br)C=C1 is an organosulfur compound that is a di-thiol adduct resulting from the reaction of the mycotoxin patulin with 4-bromothiophenol. Used in research into developing user-friendly and rapid immunoanalytical techniques for the decontamination by patulin in foodstuffs. It has the role of reagent . Its functional parent is patulin .   It is also related to or classified as organobromine compound  . It is also related to or classified as monocarboxylic acid , organosulfur compound .
The molecule C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C is 1-(1,3-benzodioxol-5-yl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1 [H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1 is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy group at position 1 and furoyloxy groups at positions 2, 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite . It has the role of NF-kappaB inhibitor . Its functional parent is 3-furoic acid .    It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , cyclic ether , dihydroagarofuran sesquiterpenoid .
The molecule CC(=O)OC[C@@]12[C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)[C@@H]1CC([C@H]([C@@H]2O)O)(C)C)C)O is a triterpenoid saponin that is barringtogenol C which is acetylated at position 28 and attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the aerial parts of Lysimachia clethroides. It has a role as a plant metabolite. It is an acetate ester, a pentacyclic triterpenoid, a trisaccharide derivative, a triterpenoid saponin and a triol. It derives from a barringtogenol C. It derives from a hydride of an oleanane.
The molecule C(CO)N(CC(=O)O)CC(=O)O is an amino dicarboxylic acid that is glycine in which both hydrogens attached to the nitrogen is substituted by a carboxymethyl group and a 2-hydroxyethyl group. It has a role as a chelator. It is an amino dicarboxylic acid and a glycine derivative. It derives from an iminodiacetic acid, a propionic acid and an ethanolamine.
The molecule C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)[NH3+] is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the 4-amino group of GDP-4-amino-4,6-dideoxy-alpha-D-mannose. It is a conjugate base of a GDP-4-amino-4,6-dideoxy-alpha-D-mannose.
The molecule C1=CC(=CC=C1[C@@H](C(=O)O)O)O is a 4-hydroxymandelic acid that has S-configuration. It is a (2S)-2-hydroxy monocarboxylic acid and a 4-hydroxymandelic acid. It is a conjugate acid of a (S)-4-hydroxymandelate. It is an enantiomer of a (R)-4-hydroxymandelic acid.
The molecule COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O is a beta-D-glucoside resulting from the formal condensation of the carboxy group of ferulic acid with the anomeric hydroxy group of beta-D-glucose. It has a role as an antioxidant and a plant metabolite. It is a beta-D-glucoside, a cinnamate ester, a member of phenols and an aromatic ether. It derives from a ferulic acid.
The molecule [H][C@]12[C@@H](OC(C)=O)[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O [H][C@]12[C@@H](OC(C)=O)[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy groups at positions 1 and 8 and furoyloxy groups at positions 6 and 9 (the 1beta,8beta,6alpha,9alpha stereoisomer).  Isolated from Celastrus orbiculatus and exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite . It has the role of NF-kappaB inhibitor . Its functional parent is 3-furoic acid .    It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , cyclic ether , dihydroagarofuran sesquiterpenoid .
The molecule CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)/C=C/C(=O)O)OC(=O)C)OC(=O)C)OC(=O)C is an O-acyl carbohydrate that is trans-4-coumaric acid attached to a 2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It is a monosaccharide derivative, an acetate ester and an O-acyl carbohydrate. It derives from a trans-4-coumaric acid.
The molecule CC(=O)N[C@@H](CCCCNP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=C(NC3=O)N)O)O)C(=O)OC is a organic phosphoramidate that is guanosine 5'-monophosphate in which one of the hydroxy groups of the phosphate has been condensed with the side chain amino group of N(alpha)-acetyl-L-lysine methyl ester. It is a L-lysine derivative, an organic phosphoramidate, a member of acetamides and a methyl ester. It derives from a guanosine 5'-monophosphate. It is a conjugate acid of a N(epsilon)-(5'-guanylyl)-N(alpha)-acetyl-L-lysine methyl ester(1-).
The molecule CC1=C(C=C(C=C1)NC2=NC3=CC=CC=C3C(=N2)N)Cl is a member of the class of quinazolines that is quinazoline-2,4-diamine in which one of the hydrogens attached to the amino group at position 2 is replaced by a 3-chloro-4-methylphenyl group. It has been found to stimulate the immune defences of the nematode Caenorhabditis elegans, so affording protection from bacterial infection. It has a role as an immunomodulator. It is a member of quinazolines, a primary amino compound, a secondary amino compound, a substituted aniline and a member of monochlorobenzenes.
The molecule C[C@]12CC=C3[C@]([C@@H]1C[C@@]4(C(=C)[C@]2(C(=O)[C@@](C4=O)(C)O)C(=O)OC)C)([C@@H](CC(=O)C3(C)C)O)C is a meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has a role as a cysteine protease inhibitor and a Penicillium metabolite. It is a cyclic terpene ketone, a meroterpenoid, a tertiary alcohol, a carbopolycyclic compound, a beta-diketone, a methyl ester and a tertiary alpha-hydroxy ketone.
The molecule O=C1C=CC[C@@H](C1)[C@H](O)[C@H]2CC(=C(C(=O)O)[C@@H]([C@@H](O)CCCCCC)[C@@H](C3=C(C2)C(=O)OC3=O)O)C(=O)O O=C1C=CC[C@@H](C1)[C@H](O)[C@H]2CC(=C(C(=O)O)[C@@H]([C@@H](O)CCCCCC)[C@@H](C3=C(C2)C(=O)OC3=O)O)C(=O)O is Rubratoxin acid A. Its functional parent is tetracarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1 [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(=O)c1ccoc1 is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1, benzoyloxy group at position 9 and furoyloxy groups at positions 2 and 6 (the 1beta,9alpha,2beta,6alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of NF-kappaB inhibitor . Its functional parent is 3-furoic acid .     It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , benzoate ester , cyclic ether , dihydroagarofuran sesquiterpenoid .
The molecule CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N is a dipeptide formed from L-phenylalanine and L-valine residues. It has a role as a metabolite. It derives from a L-phenylalanine and a L-valine.
The molecule CCCCCC(O)=O CCCCCC(O)=O is A C6, straight-chain saturated fatty acid. It has the role of plant metabolite . It has the role of human metabolite . It is a conjugate acid of hexanoate .  It is also related to or classified as medium-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .
The molecule CC(=CCC/C(=C\\CO)/C)C is the (2Z)-stereoisomer of 3,7-dimethylocta-2,6-dien-1-ol. It has been isolated from the essential oils from plants like lemon grass. It has a role as a volatile oil component, a plant metabolite and a fragrance.
The molecule C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#9-CoA; major species at pH 7.3. It is a conjugate base of an oscr#9-CoA.
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O [H][C@]12C[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)[C@H](C[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at positions 1 and 2, a benzoyloxy group at position 9 and furoyloxy groups at position 6 (the 1beta,2beta,9alpha,6alpha). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite . It has the role of antineoplastic agent . It has the role of NF-kappaB inhibitor . Its functional parent is 3-furoic acid .     It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , benzoate ester , cyclic ether , dihydroagarofuran sesquiterpenoid .
The molecule O=C\C(=N\CC(O)=O)\CCC/C=C/C O=C\C(=N\CC(O)=O)\CCC/C=C/C is 1,6-octadienoylglycine. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4 C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4 is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@]1(C=CC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)/C=C/C3=CC(=O)OC3)(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CN=CC=C5)C)O is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, a benzoate ester, a butenolide, a pyridine alkaloid and a member of octahydronaphthalenes.
The molecule C1C[C@@H]([C@H](C[C@H]1N2CCN3C(=NN=C3C(F)(F)F)C2)N)C4=CC(=C(C=C4F)F)F is a triazolopyrazine that is a rigid cyclohexylamine analogue of sitagliptin. It has a role as an EC 3.4.* (hydrolases acting on peptide bond) inhibitor. It is a triazolopyrazine and an organofluorine compound. It derives from a sitagliptin.
The molecule CC(C=1C=CC=C(C1)O)C(O)=O CC(C=1C=CC=C(C1)O)C(O)=O is A 2-arylpropionic acid that is 2-phenylpropionic acid carrying a hydroxy substituent at position 3 on the benzene ring. Its functional parent is hydratropic acid . It is also related to or classified as 2-arylpropionic acid  . It is also related to or classified as phenols  .
The molecule C(CCCC(=O)[O-])CCC(=O)[O-] is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of suberic acid; major species at pH 7.3. It is a suberate and a saturated dicarboxylic acid dianion(2-). It is a conjugate base of a suberic acid.
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O is a glycosylgalactose consisting of beta-D-galactose substituted on O-6 with a beta-D-glucopyranuronosyl (beta-D-glucopyranosyluronic acid) group. It has a role as an epitope.
The molecule CCC(C)(C)N1C=C(C2=CC=CC=C21)C3=C(C(=O)C(=C(C3=O)O)C4=CN(C5=CC=CC=C54)C(C)(C)CC)O is a member of the class of dihydroxy-1,4-benzoquinones that is asterriquinone in which the double bonds in both of the N-(3-methylbut-1-en-3-yl) groups have been reduced to single bonds. It is a member of asterriquinones and a member of dihydroxy-1,4-benzoquinones.
The molecule C(CC(=O)O)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O)N is a tetrapeptide composed of L-glutamic acid, L-aspartic acid and two L-glutamine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-aspartic acid and a L-glutamine.
The molecule [H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O [H][C@]12C[C@H](OC(=O)c3ccoc3)[C@]3(C)[C@H](CC[C@@H](C)[C@@]3(OC1(C)C)[C@@H]2OC(=O)c1ccoc1)OC(C)=O is A dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by acetoxy group at position 1 and furoyloxy groups at positions 6 and 9 (the 1beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has the role of metabolite . It has the role of NF-kappaB inhibitor . Its functional parent is 3-furoic acid .    It is also related to or classified as acetate ester  . It is also related to or classified as organic heterotricyclic compound , bridged compound , cyclic ether , dihydroagarofuran sesquiterpenoid .
The molecule CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=C(C(=O)NC8=O)C)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O is an oligonucleotide comprised of six thymidine residues connected via 3'->5' phosphodiester linkages. It has a role as an epitope. It contains a thymidine 5'-monophosphate residue.
The molecule [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCC [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCC is N-decanoyl-3-ketodihydrosphingosine. Its functional parent is decanoate . It is also related to or classified as N-acyl-3-ketodihydrosphingosine  .