mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN(C)C1CSSSC1</smiles> is an organosulfur heterocyclic compound that is 1,2,3-trithiane in which one of the hydrogens at position 5 has been replaced by a dimethylamino group. A nicotinic acetylcholine receptor agonist, it was used (particularly as its hydrogen oxalate salt, known as thyocyclam oxalate) as a broad-spectrum insecticide, but it is also toxic to bees, fish and other aquatic organisms. It is not approved for use within the European Union. It has a role as an agrochemical and a nicotinic acetylcholine receptor agonist. It is a nereistoxin analogue insecticide and an organosulfur heterocyclic compound. It is a conjugate base of a thiocyclam(1+). It derives from a hydride of a 1,2,3-trithiane.
The molecule <smiles>OC1=CC(CC([O-])=O)=CC(O)=C1</smiles> is A dihydroxy monocarboxylic acid anion that is the conjugate base of (3,5-dihydroxyphenyl)acetic acid, arising from deprotonation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> is 1-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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 <smiles>O1C(C1C(=O)NCCCCN)C2=CC(OC)=C(O)C=C2</smiles> is N-(4-aminobutyl)-3-(4-hydroxy-3-methoxyphenyl)oxirane-2-carboximidic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1(C)CCc2c(O1)c(C1CC(C)(C)Oc3cc(O)c4c([nH]c5c(O)cccc5c4=O)c13)c(O)c1c2[nH]c2c(O)cccc2c1=O</smiles> is an alkaloid of the class of acridone derivatives isolated from Oriciopsis glaberrima and has been shown to exhibit radical scavenging and alpha-glucosidase inhibitory activity. It has the role of metabolite. It has the role of radical scavenger. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is also related to or classified as alkaloid . It is also related to or classified as polyphenol, ring assembly, cyclic ether, organic heterotetracyclic compound, acridone derivatives.
The molecule <smiles>CC1=C2C3=C(C=C(OC3=CC1=O)C4=CC=CC=C4)C5=C6C(=C(C=C5O2)OC)CC[C@H](O6)C7=CC=CC=C7</smiles> is a proanthocyanidin isolated from Dracaena draco. It has a role as a plant metabolite. It is a proanthocyanidin and an aromatic ether.
The molecule <smiles>O(C(=O)C1CC1)C</smiles> is A methyl ester derived from cyclopropanecarboxylic acid. Its functional parent is cyclopropanecarboxylic acid. It is also related to or classified as methyl ester . It is also related to or classified as cyclopropanes.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a dipeptide composed of L-isoleucine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-isoleucine and a L-histidine.
The molecule <smiles>CC1=CC(=CC(=C1C2=C(C3=C(C=C2O)OC4=CC(=O)C(=C(C4=N3)C)C5=C(C=C(C=C5C)O)O)C)O)O</smiles> is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying an additional hydroxy substituent at position 7 as well as two 2,4-dihydroxy-6-methylphenyl substituents at positions 2 and 8. The isomer in which the hydroxy groups at positions 2' and 2'' on the phenyl rings are both on the same side of the plane of the phenoxazine ring system. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a polyphenol and a member of resorcinols.
The molecule <smiles>CC(=C)[C@H]1Cc2c(O1)cc(O)c1c2[nH]c2c(O)cccc2c1=O</smiles> is an alkaloid of the class of acridone derivatives that is 1,11-dihydrofuro[2,3-c]acridin-6(2H)-one substituted by hydroxy groups at positions 5 and 10 and a prop-1-en-2-yl group at position 2. Isolated from Oriciopsis glaberrima, it exhibits radical scavenging and alpha-glucosidase inhibitory activity. It has the role of metabolite. It has the role of radical scavenger. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is also related to or classified as alkaloid . It is also related to or classified as polyphenol, cyclic ether, organic heterotetracyclic compound, acridone derivatives.
The molecule <smiles>ClC1=C(OCC(O)CNCCCC)C=C(C=C1)C(O)=O</smiles> is Carboxybupranolol, 4-chloro-3-[3-(1,1-dimethylethylamino)-2-hydroxy-propyloxy]benzoic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as benzoic acids.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN(C4=N)O)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide obtained by oxygenation of the nitrogen at position 1 on the purine fragment of 3',5'-cyclic AMP. It is a N-oxide, a 3',5'-cyclic purine nucleotide and an adenyl ribonucleotide. It derives from a 3',5'-cyclic AMP.
The molecule <smiles>CC/C=C\\C=C\\C=C\\C=C/CCCCCCCC(=O)[O-]</smiles> is a straight-chain, unsaturated, long-chain fatty acid anion that is the conjugate base of cis-parinaric acid, arising from deprotonation of the carboxylic acid group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of a (9Z,11E,13E,15Z)-octadecatetraenoic acid.
The molecule <smiles>CC(C(O)=O)c1ccccc1</smiles> is A 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of alpha-methylstyrene (AMS), a volatile hydrocarbon. It has the role of human xenobiotic metabolite. Its functional parent is phenylacetic acid. It is also related to or classified as 2-arylpropionic acid .
The molecule <smiles>CC(=O)NCCCC(C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N(5)-acetylornithine; major species at pH 7.3. It is a tautomer of a N(5)-acetylornithine.
The molecule <smiles>C[C@@H]1[C@H](CC[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)N</smiles> is a pyrimidine nucleotide-sugar having thymine as the nucleobase and 4-amino-2,3,4,6-tetradeoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of a dTDP-4-ammonio-2,3,4,6-tetradeoxy-alpha-D-glucose(1-).
The molecule <smiles>CCC1(C(=O)NC(=NC1=O)[O-])C2=CC=CC=C2.[Na+]</smiles> is a barbiturate that is the sodium salt of phenobarbital (barbituric acid substituted at C-5 by ethyl and phenyl groups). It is an organic sodium salt and a member of barbiturates. It contains a phenobarbital.
The molecule <smiles>[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(C)=O)OC(C)=O</smiles> is Triptogelin C-1. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C[C@@H](C=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)CO</smiles> is a pentacyclic triterpenoid that is lupan-30-al with a hydroxy substituent at position 28 and an oxo group at position 3 (the 20R stereoisomer). Isolated from Acacia mellifera, it exhibits cytotoxicity activity against the NSCLC-N6 cell line, derived from a human non-small-cell bronchopulmonary carcinoma. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a primary alcohol and an aldehyde. It derives from a hydride of a lupane.
The molecule <smiles>C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=C7C=C(C=C8)O</smiles> is an alkaloid that is manzamine A with a hydroxy substituent at position 6. Isolated from Haliclona and Acanthostrongylophora, it exhibits inhibitory activity against Glycogen Synthase Kinase-3 (EC 2.7.11.26). It has a role as a metabolite and an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of beta-carbolines, an alkaloid and a member of isoquinolines. It derives from a manzamine A.
The molecule <smiles>C[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)[C@H](C)C[C@H]([C@H]([C@H]([C@H](CN)O)O)O)O)C)C</smiles> is a member of the class of hopanoids that is bacteriohopane-31,32,33,34-tetrol carrying additional methyl and amino substituents at positions 3 and 35 respectively. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a hopanoid, a tetrol and a primary amino compound.
The molecule <smiles>O=C\C(=N\CC(O)=O)\CCCCC=C</smiles> is 1,7-octadienoylglycine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1(=CC=CC=C1C(=O)OCCCCCCC(C)C)C(=O)O</smiles> 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 <smiles>CC1=C(C=C(C=C1[N+](=O)[O-])NC(=O)C)N</smiles> 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 <smiles>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</smiles> 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 <smiles>CCCCOC(=O)C1=CC=C(C=C1)[NH3+]</smiles> is an ammonium ion resulting from the protonation of the amino group of butamben. It is a conjugate acid of a butamben.
The molecule <smiles>[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</smiles> is 2-beta-benzoyloxy Ejpa-2. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C[C@H]([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O</smiles> 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 <smiles>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</smiles> 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 <smiles>CC/C(=C\\CC/C(=C/C(=O)[O-])/C)/CC[C@@H]1[C@](O1)(C)CC</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>[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</smiles> is Ejap-2. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>Oc1ccc2oc3cccc(O)c3c(=O)c2c1</smiles> 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 <smiles>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</smiles> 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 <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> 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 <smiles>CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> 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 <smiles>O=C1C2=C(O)C(O)=C(N)C=3C2=C(C(OC)=CC3O)C(=C1)C</smiles> is Paecilomycone C. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon.
The molecule <smiles>O=[N+]([O-])NCC(=O)O</smiles> is Nitraminoacetic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>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</smiles> is siphonazole. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>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</smiles> 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 <smiles>[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</smiles> is Celafolin A-1. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC1=CC(=C(C2=C1OC3=C(C(=C(C(=C3C(=O)O2)C)Cl)O)C=O)C)OC</smiles> 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 <smiles>CCCCCC1=CC(=C(C(=C1)O)C/C=C(\\C)/CCC=C(C)C)O</smiles> 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 <smiles>OC(CCCC(=O)O)C</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>OCC(SC1=CC=C(Br)C=C1)C(=O)C(\CC(O)=O)=C/SC1=CC=C(Br)C=C1</smiles> 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 <smiles>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</smiles> 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 <smiles>[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</smiles> 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 <smiles>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</smiles> 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 <smiles>C(CO)N(CC(=O)O)CC(=O)O</smiles> 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 <smiles>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+]</smiles> 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 <smiles>C1=CC(=CC=C1[C@@H](C(=O)O)O)O</smiles> 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 <smiles>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</smiles> 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 <smiles>[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</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> 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 <smiles>CC1=C(C=C(C=C1)NC2=NC3=CC=CC=C3C(=N2)N)Cl</smiles> 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 <smiles>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</smiles> 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 <smiles>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</smiles> is Rubratoxin acid A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.