anonymous041/ChEBI-Augmented huggingface dataset:
The molecule O=C(N/C=C/C(=O)N)/C=N\O O=C(N/C=C/C(=O)N)/C=N\O is 3-(oximinoacetamido)acrylamide. Its functional parent is acrylic acid . It is also related to or classified as olefinic compound .
The molecule O1[C@@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO O1[C@@H](OC[C@H]2OC(O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO is A glycosylmannose consisting of a beta-D-galactopyranose residue and a D-mannopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is D-mannopyranose . It is also related to or classified as glycosylmannose .
The molecule C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3 C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3 is N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CN(C1=CC=C(NC2=NC3=C(C#N)C=NN3C(NC4CC4)=C2)C=C1NC(C)=O)CCN CN(C1=CC=C(NC2=NC3=C(C#N)C=NN3C(NC4CC4)=C2)C=C1NC(C)=O)CCN is A pyrazolopyrimidine that is pyrazolo[1,5-a]pyrimidine which is substituted at positions 3, 5, and 7 by cyano, {3-acetamido-4-[(2-aminoethyl)(methyl)amino]phenyl}nitrilo and cyclopropylnitrilo groups, respectively. It is a DYRK2 and CSNK2A2 kinase inhibitor. It has the role of antineoplastic agent . It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor . It is also related to or classified as nitrile  . It is also related to or classified as acetamides , pyrazolopyrimidine , substituted aniline , secondary amino compound , tertiary amino compound , cyclopropanes .
The molecule OC(=O)Cc1ccc(O)cc1 OC(=O)Cc1ccc(O)cc1 is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has the role of mouse metabolite . It has the role of plant metabolite . It has the role of fungal metabolite . It has the role of human metabolite . Its functional parent is acetic acid . It is a conjugate acid of 4-hydroxyphenylacetate .  It is also related to or classified as phenols  . It is also related to or classified as monocarboxylic acid .
The molecule [Cl-].CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1 [Cl-].CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1 is the hydrochloride salt of (S)-betaxolol. It is also related to or classified as betaxolol hydrochloride  .
The molecule C1=CC(=CC=C1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NS(=O)(=O)O)O)O)O)NS(=O)(=O)O)O)O is an amino tetrasaccharide consisting of alpha-D-GlcNS-(1->4)-beta-D-GlcA-(1->4)-alpha-D-GlcNS-(1->4)-beta-D-GlcA in which the hydrogen attached to the anomeric oxygen is replaced by a 4-nitrophenyl group. It is a glycoside, a carbohydrate acid derivative, an amino tetrasaccharide and a C-nitro compound.
The molecule C1CCC(CC1)C(=O)[O-] is a monocarboxylic acid anion that is the conjugate base of cyclohexanecarboxylic acid. It is a conjugate base of a cyclohexanecarboxylic acid.
The molecule O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2)=CC=CC3)C O=C1N[C@H](C(=O)N[C@H]1CC=2C=3C(NC2)=CC=CC3)C is the L-tryptophan-L-alanine cyclic dipeptide is a structural moiety containing an indole diketopiperazine (DKP) scaffold. It is also related to or classified as 2,5-diketopiperazines  .  It is also related to or classified as dipeptide  . It is also related to or classified as homodetic cyclic peptide .
The molecule C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C is 1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule NC(Cc1ccc(cc1)[N+]([O-])=O)C(O)=O NC(Cc1ccc(cc1)[N+]([O-])=O)C(O)=O is 4-nitrophenylalanine. Its functional parent is phenylalanine . It is also related to or classified as C-nitro compound .
The molecule O=C1NCCC12CCN(CC2)C3=C(C4=CC=C(C5=CN(C)N=C5)C=C4)C=NC=C3Cl O=C1NCCC12CCN(CC2)C3=C(C4=CC=C(C5=CN(C)N=C5)C=C4)C=NC=C3Cl is A chloropyridine that is 3-chloropyridine substituted by a 1-oxo-2,8-diazaspiro[4.5]decan-8-yl group and a 4-(1-methyl-1H-pyrazol-4-yl)phenyl group at positions 4 and 5, respectively. It is an orally bioavailable inhibitor of Wnt signaling (IC50 = 5 nM) and a potent and selective chemical probe for cyclin-dependent kinases CDK8 and CDK19. It has the role of antineoplastic agent . It has the role of Wnt signalling inhibitor . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as pyrazoles , azaspiro compound , chloropyridine .
The molecule Oc1ccc(CC#N)cc1 Oc1ccc(CC#N)cc1 is A hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4. It has the role of plant metabolite . It is also related to or classified as hydroxynitrile .
The molecule CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C is 3-fluoro-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@]1(C([C@H](CO1)O)(O)O)O is a tetrahydroxytetrahydrofuran in which the hydroxy groups are located at positions 2, 3, 4, and 4 and which is substituted by a methyl group at position 2 (the 2R,4S diastereoisomer). It has a role as an autoinducer. It is a tetrahydroxytetrahydrofuran, a ketone hydrate, a tetrol and a cyclic ketal.
The molecule C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C=C4)O)O)O is a gallate ester resulting from the formal condensation of gallic acid with 5-hydroxy group of (-)-epicatechin. Isolated from Orostachys japonica, it acts as an inhibitor of the enzyme mu-calpain (EC 3.4.22.52). It has a role as an EC 3.4.22.52 (calpain-1) inhibitor and a plant metabolite. It is a catechin and a gallate ester. It derives from a (-)-epicatechin.
The molecule [H]C(=O)[C@@H](O)[C@H](O)COP(O)(O)=O [H]C(=O)[C@@H](O)[C@H](O)COP(O)(O)=O is D-threose 4-phosphate. Its functional parent is D-threose . It is also related to or classified as threose phosphate .
The molecule O=C(C1CCOCC1)NC2=NC=C(SCC3=NC=C(C(C)(C)C)O3)S2 O=C(C1CCOCC1)NC2=NC=C(SCC3=NC=C(C(C)(C)C)O3)S2 is A secondary carboxamide resulting from the formal condensation of the carboxy group of tetrahydro-2H-pyran-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. It is a CDK18 kinase inhibitor. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as organic sulfide  . It is also related to or classified as 1,3-thiazoles , 1,3-oxazoles , oxanes .
The molecule C=1NC=C(CC(O)=O)N1 C=1NC=C(CC(O)=O)N1 is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by an imidazol-4-yl group. It has the role of mouse metabolite . Its functional parent is acetic acid . It is a conjugate acid of imidazol-4-ylacetate . It is also related to or classified as imidazoles , monocarboxylic acid .
The molecule CSCC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+] is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Met. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Met.
The molecule CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O is a anionic ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3 It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/26:0).
The molecule COC(=O)C(CC1=CC2C(CC(NC2C=C1)c1c(Cl)cccc1Cl)Sc1ccccc1)NC(=O)OC(C)(C)C COC(=O)C(CC1=CC2C(CC(NC2C=C1)c1c(Cl)cccc1Cl)Sc1ccccc1)NC(=O)OC(C)(C)C is A non-proteinogenic amino acid derivative that is methyl alaninate substituted by a tert-butoxycarbonyl group at the N and a 2-(2,6-dichlorophenyl)-4-(phenylsulfanyl)-1,2,3,4,4a,8a-hexahydro-6-quinolyl group at position 3. Its functional parent is tert-butanol . It is also related to or classified as organic sulfide  .  It is also related to or classified as dichlorobenzene  . It is also related to or classified as methyl ester  . It is also related to or classified as carbamate ester , quinolines , non-proteinogenic amino acid derivative .
The molecule C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])N(C5=CC=CC=C52)C(=O)C)=O)[O-] C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])N(C5=CC=CC=C52)C(=O)C)=O)[O-] is major microspecies at pH 7.3. It is also related to or classified as zwitterion  .
The molecule O=C(CN(C)C)NC1=NNC2=CC=C(C3=CN(CC4=CC=CC=C4)N=N3)C=C21 O=C(CN(C)C)NC1=NNC2=CC=C(C3=CN(CC4=CC=CC=C4)N=N3)C=C21 is A member of the class of indazoles that is 1H-indazole which is substituted by a (N,N-dimethylglycyl)nitrilo group and a 1-benzyl-1H-1,2,3-triazol-4-yl group at positions 3 and 5, respectively. It is a GSK-3beta, CDK1, CDK2, CSNK1G2 and CLK4 kinase inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as benzenes , triazoles , indazoles , tertiary amino compound .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C is N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1 [Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1 is the sodium salt of sulcofuron. It has the role of epitope . It is also related to or classified as organochlorine insecticide , organic sodium salt , ureas .
The molecule CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCC(=O)O is an EpDPE obtained by formal epoxidation across the 13,14-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoate.
The molecule CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O is d-Glucosylsphingosine in which the anomeric configuration of the glucosyl moiety is beta. It is a D-glucosylsphingosine and a beta-D-glucoside. It is a conjugate base of a beta-D-glucosylsphingosine(1+).
The molecule OC(CSC1=C2C(C=C(C3=CC=C(SC)C=C3)S2)=NC=N1)=O OC(CSC1=C2C(C=C(C3=CC=C(SC)C=C3)S2)=NC=N1)=O is A thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted by a (carboxymethyl)sulfanediyl group at position 4 and by a 4-(methylsulfanyl)phenyl group at position 6. It is a STK17B kinase inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as thienopyrimidine  . It is also related to or classified as monocarboxylic acid , sulfur-containing carboxylic acid , aryl sulfide , biaryl .
The molecule C[C@@H]1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)C)O)C)O)F)C is a steroid ester that is pregn-4-en-21-yl acetate substituted by a fluoro group at position 9, hydroxy groups at positions 11 and 17 and oxo groups at positions 3 and 20 respectively. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@]4([C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)O)C)O[C@H]6COC(O[C@@H]6C1)CC(=O)O is a polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.
The molecule [H][C@@]12[C@@H](O)[C@H](O)C(C)(C)[C@]11O[C@@](C)(O[C@@H]1CC1=CC=CC(C)=C1)[C@@H]2C [H][C@@]12[C@@H](O)[C@H](O)C(C)(C)[C@]11O[C@@](C)(O[C@@H]1CC1=CC=CC(C)=C1)[C@@H]2C is A diterpenoid isolated from the leaves of Rhododendron molle. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor . It has the role of plant metabolite . It is also related to or classified as diol  . It is also related to or classified as toluenes , cyclic ether , tricyclic diterpenoid .
The molecule Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 is A member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'. It has the role of antineoplastic agent . It has the role of plant metabolite . Its functional parent is dihydrochalcone . It is also related to or classified as dihydrochalcones .
The molecule C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1(=CC=CC=C1)CC[NH2+]C(C(C)=O)C C1(=CC=CC=C1)CC[NH2+]C(C(C)=O)C is major species at pH 7.3. It is a conjugate acid of 3-(phenethylamino)-butan-2-one . It is also related to or classified as volatile organic compound , benzenes , secondary amino compound , methyl ketone .
The molecule C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)C)O is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
The molecule CCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C is a tetrapeptide obtained by formal condensation of the C-terminal carboxy group of Ac-Tyr-Val-Ala-Asp with the amino group of 7-amino-4-trifluoromethylcoumarin. It has a role as a protease inhibitor. It is a tetrapeptide, a member of acetamides, a member of coumarins and an organofluorine compound. It derives from a 7-amino-4-(trifluoromethyl)coumarin.
The molecule [Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O [Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O is the (R)-enantiomer of bethanechol chloride. It is also related to or classified as bethanechol chloride  .
The molecule C1(=NC(=O)NC(=O)N1)C(=O)N C1(=NC(=O)NC(=O)N1)C(=O)N is 4,6-dioxo-1H-1,3,5-triazine-2-carboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C is N-[(5S,6S,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C=1C(=CC=C(C1)C)NC(=O)C C=1C(=CC=C(C1)C)NC(=O)C is A member of the class of toluenes that is 4-aminotoluene in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. Its functional parent is p-toluidine . It is also related to or classified as acetamides , toluenes .
The molecule COC1=C(C=CC(=C1)/C=C/C(=O)O)OS(=O)(=O)O is a member of the class of cinnamic acids that is ferulic acid in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite and a rat metabolite. It is an aryl sulfate, a member of cinnamic acids and a monomethoxybenzene. It derives from a ferulic acid. It is a conjugate acid of a ferulic acid 4-sulfate anion.
The molecule CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C is a member of the class of coumestans that is coumestan substituted by a hydroxy group at position 3 and a 2,2-dimethylpyran group across positions 9 and 10. It has a role as a plant metabolite. It is a member of coumestans, a member of phenols and a delta-lactone. It derives from a coumestan.
The molecule O=C1C(=C(OC)C(C(=O)[C@@H](CC)C)=C([C@]1(O)C)N)C[C@@]2(C(OC)=CC(=O)[C@](C2=O)(OC(=O)[C@@H](CC)C)C)C O=C1C(=C(OC)C(C(=O)[C@@H](CC)C)=C([C@]1(O)C)N)C[C@@]2(C(OC)=CC(=O)[C@](C2=O)(OC(=O)[C@@H](CC)C)C)C is Gilluone B.  It is also related to or classified as quinone  . It is also related to or classified as benzoquinones .
The molecule COc1ccc(cc1)C([O-])=O COc1ccc(cc1)C([O-])=O is A  methoxybenzoate that is the conjugate base of 4-methoxybenzoic acid. It has the role of plant metabolite . Its functional parent is benzoate . It is also related to or classified as methoxybenzoate .
The molecule C1(=C(C=CC=C1)NC(=O)C)O C1(=C(C=CC=C1)NC(=O)C)O is A member of the class of phenols that is 2-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. A positional isomer of paracetamol which possesses anti-inflammatory, anti-arthritic and anti-platelet aggregation properties. It has the role of antineoplastic agent . It has the role of antirheumatic drug . It has the role of platelet aggregation inhibitor . It has the role of anti-inflammatory agent . It has the role of apoptosis inducer . It has the role of xenobiotic metabolite .  It is also related to or classified as phenols  . It is also related to or classified as acetamides .
The molecule [O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O [O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O is 4-maleylacetoacetate. It has the role of human metabolite . Its functional parent is oct-2-enedioate . It is also related to or classified as oxo dicarboxylate .
The molecule C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F is N-[(4S,7S,8R)-5-[(2,5-difluorophenyl)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]-3-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1CC[C@H]([C@H]2[C@]13[C@@H]2[C@@](CC3)(C)O)C(C)C is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aR,3bR,4S,7S,7aR diastereomer). It is a carbotricyclic compound, a sesquiterpenoid and a tertiary alcohol.
The molecule C[N+]1(CCCCC1C(=O)[O-])C is an ammonium betaine that is pipecolic acid zwitterion with methyl groups substituted for the two hydrogens at the nitrogen. It is found in in fruits, seeds, and leaves of orange, lemon, and bergamot. It has a role as a plant metabolite.
The molecule COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1O COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1O is an aromatic L-alpha-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of 4-O-methyl-L-dopa. Major species at pH 7.3. It is also related to or classified as aromatic L-alpha-amino acid zwitterion  .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3 C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3 is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C(C1=CC=NC(N2CCN(CC2)C)=C1)NC3=NC=C(SCC4=NC=C(C(C)(C)C)O4)S3 O=C(C1=CC=NC(N2CCN(CC2)C)=C1)NC3=NC=C(SCC4=NC=C(C(C)(C)C)O4)S3 is A secondary carboxamide resulting from the formal condensation of the carboxy group of 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. A CDKL2 inhibitor (Kd = 63nM). It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor . It is also related to or classified as secondary carboxamide  . It is also related to or classified as organic sulfide  . It is also related to or classified as pyridines , 1,3-thiazoles , 1,3-oxazoles , N-methylpiperazine .
The molecule COC(CC(OC)[C@@]1(O)C[C@@H](O)[C@H](O[C@@H]1C)O[C@@H]1[C@@H](O)CO[C@H](O)[C@H]1O)C(O)C(O)C(O)CO COC(CC(OC)[C@@]1(O)C[C@@H](O)[C@H](O[C@@H]1C)O[C@@H]1[C@@H](O)CO[C@H](O)[C@H]1O)C(O)C(O)C(O)CO is A glycosylxylose derivative that comprises the highly antigenic lipooligosaccharide, LOS-III, epitope of Mycobacterium gastri. It is also related to or classified as glycosylxylose derivative .
The molecule CC1=NC=C(C(=C1[O-])C(=O)O)CO is a pyridoxate that is the conjugate base of 4-pyridoxic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It derives from an isonicotinate. It is a conjugate base of a 4-pyridoxic acid.
The molecule C/C/1=C\\CCC(/C=C/C(CC1)C(C)C)(C)O is a germacrane sesquiterpenoid that is germacrene D in which the exocyclic double bond has undergone formal addition of water to afford the corresponding tertiary alcohol. It has a role as a volatile oil component and a plant metabolite. It is a germacrane sesquiterpenoid, a tertiary allylic alcohol, an alicyclic compound and an olefinic compound.
The molecule C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C is 1-(4-fluorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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 .