mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Clc1ccc(\C=C\C(=O)c2ccccc2)cc1</smiles> is A member of the class of  chalcones that is trans-chalcone substituted by a chloro group at position 4. Its functional parent is trans-chalcone. It is also related to or classified as chalcones . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is a mannosylated ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base or on the very-long-chain fatty acid. It derives from an Ins-1-P-Cer(d18:0/26:0).
The molecule <smiles>OC(=O)[C@@H](N)CC(N[C@H](C(O)=O)CCC(=O)O)=O</smiles> is A dipeptide consisting of an L-aspartyl residue attached to L-glutamic acid via the beta-carboxy group. It has the role of human blood serum metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(CC(=O)C2=C(O1)C=CC3=C2NC(=O)[C@]34C[C@]5(C[NH+]6CCC[C@H]6C[C@@H]5C4(C)C)[N+](=O)[O-])C</smiles> is an organooxygen compound and an organonitrogen compound. It has a role as a metabolite. It derives from a delta-amino acid.
The molecule <smiles>CCC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC([O-])=O</smiles> is an oxo monocarboxylic acid anion that is the monoanion obtained by the deprotonation of the carboxy group of aklanonic acid. It is a conjugate acid of aklanonate(2-). It is also related to or classified as oxo monocarboxylic acid anion.
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C2=CC=C(OC)C=C2)CC3=CC=CC=C3</smiles> is Nocazine D/E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Oc1c(Cl)cc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1Cl</smiles> is 4-Hydroxy-2,3,3',4',5-pentachlorobiphenyl.  It is also related to or classified as dichlorobenzene . It is also related to or classified as trichlorobenzene . It is also related to or classified as biphenyls.
The molecule <smiles>CCc1c(-c2ccc(OC)cc2)c(=O)oc2cc(O)ccc12</smiles> is A hydroxycoumarin that is coumarin substituted by an ethyl group at position 4, a hydroxy group at position 7 and a p-methoxyphenyl group at position 3 respectively. Its functional parent is coumarin. It is also related to or classified as monomethoxybenzene, hydroxycoumarin.
The molecule <smiles>C/C/1=C\\C/C=C(/C=C/[C@H](CCC2=C[C@@H](C1)OC2=O)C(C)C)\\C</smiles> is a cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone and a macrocycle.
The molecule <smiles>O([C@@H](COP(=O)(OC[C@H](COP(=O)(O)O)O)O)COC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCCCCCCCCCC)=O</smiles> is A 3-(3-sn-phosphatidyl)-sn-glycerol 1-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as oleoyl and hexadecanoyl respectively. It has the role of Brassica napus metabolite. Its functional parent is hexadecanoic acid. Its functional parent is oleic acid. It is also related to or classified as 1-(3-sn-phosphatidyl)-sn-glycerol 3-phosphate .
The molecule <smiles>O=C1C2=CC3=C(C=O)[C@@H](O)CC[C@@]3(C)CC[C@]2(C)[C@H]([C@H]1OC(=O)C)C(C)C</smiles> is Guanacastepene. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A linear amino trisaccharide comprised of N-acetyl-alpha-neuraminyl, N-acetyl-beta-D-galactosaminyl and N-acetyl-6-O-sulfo-beta-D-glucosamine residues linked sequentially (2->6) and (1->4). It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>CCCCCCCCC1=CC=C(CCC(N)(CO)COC)C=C1</smiles> is an aminoalcohol that is benzene substituted by a 3-amino-3-(hydroxymethyl)-4-methoxybutyl group at position 1 and an octyl group at position 4. Its functional parent is fingolimod.   It is also related to or classified as ether . It is also related to or classified as amino alcohol, benzenes, primary amino compound.
The molecule <smiles>Oc1c(Cl)cc(cc1Cl)-c1ccccc1</smiles> is 4-Hydroxy-3,5-dichlorobiphenyl.  It is also related to or classified as dichlorobenzene . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O</smiles> is an ent-kaurane diterpenoid that is ent-kauran-19-oic acid in which a double bond is present at position 16(17); exhibits anticancer and anti-HIV 1 activity. It has a role as an anti-HIV-1 agent, an antineoplastic agent and a plant metabolite. It is a conjugate acid of an ent-kaur-16-en-19-oate.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)CO</smiles> is A trisaccharide consisting of two beta-D-galactopyranose residues and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc. Its functional parent is beta-(1->3)-galactobiose. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>O(C(=O)CCCCCCC)CC(O)COC(=O)CCCCCCC</smiles> is A 1,3-diglyceride in which both acyl groups are specified as octanoyl. It has the role of Brassica napus metabolite. It has the role of excipient. Its functional parent is octanoic acid. It is also related to or classified as 1,3-diglyceride .
The molecule <smiles>O=C(NC1=CC=C([C@H]2[C@H](N)C2)C=C1)CCCC3=CC=C(C(NC4=CC=CC=C4N)=O)C=C3</smiles> is corin is a dual inhibitor of histone lysine specific demethylase (LSD1) and histone deacetylase (HDAC), with a Ki(inact) of 110 nM for LSD1 and an IC50 of 147 nM for HDAC1. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C(O)/C=C/C=C/C=C/[C@@H]1[C@@](O)(C(=C[C@H]2[C@H]1CC=C(C2)CO)C)[C@]3(O[C@@H]3[C@@H](CC)C)C</smiles> is Cladobotric acid B. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10R)-9-[(dimethylamino)methyl]-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-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC#CC#CC(=O)c1ccccc1</smiles> is capillin. It is also related to or classified as ynone . It is also related to or classified as aromatic ketone.
The molecule <smiles>Oc1ccc(\C=C\C(=O)c2ccccc2)cc1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by a hydroxy group at position 4. It has the role of antihypertensive agent. It has the role of plant metabolite. Its functional parent is trans-chalcone. It is also related to or classified as chalcones . It is also related to or classified as phenols .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1NC(=O)C[C@@H](C(=O)O)N)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O</smiles> is a glucosaminoglycan consisting of L-asparagine having the pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position It is a glucosamine oligosaccharide, a glucosaminoglycan and a N(4)-glycosyl-L-asparagine.
The molecule <smiles>C(=O)([O-])CC1C(C(CC1)=O)C/C=C\C(C)OS([O-])(=O)=O</smiles> is A 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 11-sulfojasmonic acid. Major species at pH 7.3.  It is also related to or classified as organosulfate oxoanion . It is also related to or classified as 5-oxo monocarboxylic acid anion.
The molecule <smiles>CCCC(C)CCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 12. It has a role as a bacterial xenobiotic metabolite, a marine metabolite and a Caenorhabditis elegans metabolite. It is a methyl-branched fatty acid, a long-chain fatty acid and a saturated fatty acid.
The molecule <smiles>O=C(NCCCC(=O)O)/C=C(\CCO)/C</smiles> is Fuscoatramide. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)(C)[C@@H](/C(=C\\C1=CC=C(C=C1)Cl)/N2C=NC=N2)O</smiles> is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol that has S configuration at the chiral centre. It is the enantiomer of (R)-uniconazole; the fungicide and plant growth retardant uniconazole is the racemic mixture comprising (R)-uniconazole and uniconazole-P. It has a role as a plant growth retardant, an antifungal agrochemical and an EC 1.14.13.78 (ent-kaurene oxidase) inhibitor. It is a (1E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol, a conazole fungicide and a triazole fungicide. It is an enantiomer of a (R)-uniconazole.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprising alpha-L-fucosyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and alpha-D-mannose residues linked sequentially (1->2), (1->4) and (1->2). It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@H]6C[C@@](C=C4C3=O)(C(=O)[C@@]5(OC6(C)C)CC=C(C)C)OC)O)C=CC(O2)(C)C)C</smiles> is an organic heterohexacyclic compound that is deoxymorellin substituted by a methoxy group at position 7. Isolated from Garcinia hanburyi, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic ether, a cyclic ketone, an organic heterohexacyclic compound, a member of phenols and a polycyclic cage. It derives from a morellin.
The molecule <smiles>C(=O)([O-])CC1C(C(CC1)=O)C/C=C\C(C)O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 5-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@H]1CCCCCC)C)C[C@@H]3C=CCCC3</smiles> is Cinnabaramide C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@@H]1[C@@H](O)C(O[C@@H]([C@@H]1O)CO)O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is A glycosyl alditol derivative consisting of 2-acetamido-2-deoxy-D-glucopyranose, D-galactopyranose and 2-acetamido-2-deoxy-D-galactitol residues joined in sequence by (1->3) glycosidic bonds. Its functional parent is N-acetyl-D-galactosaminitol. It is also related to or classified as partially-defined glycan, acetamides, glycosyl alditol derivative.
The molecule <smiles>[C@]12(CC[C@@H](C)C[C@]1(C=C([C@H]([C@H]2C(=O)C3=C\C(\NC3=O)=C\C(C)C)/C(=C/C)/C)C)C)[H]</smiles> is myceliothermophin E.  It is also related to or classified as polyketide . It is also related to or classified as hexahydronaphthalenes.
The molecule <smiles>C[C@H]1C[C@@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](CC[C@H](OC(C)=O)[C@]22CO2)[C@]1(C)[C@H]1C[C@@H]2C=CO[C@@H]2O1</smiles> is A diterpenoid isolated from Caryopteris divaricata. It has the role of plant metabolite.  It is also related to or classified as diterpenoid . It is also related to or classified as acetate ester . It is also related to or classified as spiro-epoxide, furofuran, cyclic acetal.
The molecule <smiles>CC(C)/C(=C/C(=O)[O-])/C(=O)[O-]</smiles> is dicarboxylate anion of 2-isopropylmaleic acid; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 2-isopropylmaleic acid.
The molecule <smiles>C(=O)([O-])CC1C(C(CC1)=O)C/C=C\CCOS([O-])(=O)=O</smiles> is A 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy and sulfate groups of 12-sulfojasmonic acid. Major species at pH 7.3.  It is also related to or classified as organosulfate oxoanion . It is also related to or classified as 5-oxo monocarboxylic acid anion.
The molecule <smiles>O=C/1NC(C(=O)NCC(=O)N(C(C(=O)NC(C(=O)OC(C(C(NC(C(N[C@@H](C(N\C1=C/C)=O)CC2=CC=C(O)C=C2)=O)C(O)C)=O)NC(=O)C(NC(=O)C(O)C(O)CCCCCCCCCCC)C(O)C)C)CCC(=O)N)C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@@H]3O)O)CO)C)C)CCC(=O)N</smiles> is Habetaallidin A. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1OC[C@H]2O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and beta-D-mannopyranose residues joined in sequence by (1->6) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->6)-alpha-D-Manp. Its functional parent is alpha-D-Manp-(1->6)-beta-D-Manp. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C[N+]1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl</smiles> is a member of the class of beta-carbolines that is 9H-beta-carbolin-2-ium substituted by a chloro group at position 6 and a methyl group at position 2. It is isolated from a fresh water cyanobacterium Nostoc 78-12A and acts as an inhibitor of butyrylcholinesterase. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antimalarial. It is a member of beta-carbolines, an organochlorine compound, an organic cation and an alkaloid.
The molecule <smiles>C(CCCCCCCCCC)CCCCC(OCCO)=O</smiles> is A hexadecanoate ester obtained by the formal condensation of carboxy group of hexadecaoic acid with one of the hydroxy groups of ethylene glycol. It has the role of Brassica napus metabolite. Its functional parent is ethylene glycol. It is also related to or classified as primary alcohol . It is also related to or classified as hexadecanoate ester .
The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68OC8[C@H](O)[C@H](O7)C(O)(C)C)C)O)C=C2)C[C@H]9[C@@H]1C(OC9(C)C)(C)C</smiles> is Lolitrem N. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[O-]C(=O)CNC(=O)c1ccccc1</smiles> is an alpha-amino-acid anion that is the conjugate base of N-benzoylglycine; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as hippurates.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1OC[C@H](O)CO)CO</smiles> is A isofloridoside in which position 2 of the glyceryl moiety has R configuration. It is also related to or classified as isofloridoside .
The molecule <smiles>C(CC=O)(=O)C1=CC=CC=C1N</smiles> is product of the enzymatic  deamination of kynuramine. It is also related to or classified as aldehyde . It is also related to or classified as substituted aniline, aromatic ketone.
The molecule <smiles>CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1</smiles> is A monocarboxylic acid amide that is the 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It has the role of topical anaesthetic. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aromatic ether, tertiary amino compound.
The molecule <smiles>CC/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is a epoxydocosatetraenoic acid obtained by formal epoxidation across the 16,17-double bond of (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It has a role as a human xenobiotic metabolite. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoate.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSCC(O)=O)=O)=O)O)(C)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an S-alkyl-CoA having carboxymethyl as the S-alkyl component. It has the role of Brassica napus metabolite. It has the role of EC 2.3.3.1 [citrate (Si)-synthase] inhibitor. It is also related to or classified as S-alkyl-CoA .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1O[C@@H](CCCC(=O)CCCC(CC=2C1=C(O)C=C(OC)C2)=O)C</smiles> is Neocosmosin C. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>CC(C)c1ccc(C)c(O)c1</smiles> is A phenol that is a natural monoterpene derivative of cymene. An inhibitor of  bacterial growth, it is used as a food additive. Potent activator of the human ion channels transient receptor potential V3 (TRPV3) and A1 (TRPA1). It has the role of TRPA1 channel agonist. It has the role of volatile oil component. It has the role of antimicrobial agent. It has the role of agrochemical. It has the role of flavouring agent.  It is also related to or classified as phenols . It is also related to or classified as p-menthane monoterpenoid, botanical anti-fungal agent.
The molecule <smiles>C1[C@@]2([C@@]3([C@@](CC1)(CCC4=C(CC[C@](C4(C)C)(C3)[H])C)C)[H])CO2</smiles> is tax-1112-ene 4beta,20-epoxide. It is also related to or classified as epoxide . It is also related to or classified as tetracyclic diterpenoid.
The molecule <smiles>C[C@@H]1C[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@]4(C)O)C</smiles> is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by an oxo group at position 3, methyl groups at positions 2 and 17 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
The molecule <smiles>NC(CCCNC(N)=N)C=C=C</smiles> is A member of the class of guanidines that is agmatine in which one of the methylene hydrogens adjacent to the primary amino group has been replaced by an allenyl group. It has the role of Brassica napus metabolite. It has the role of EC 4.1.1.19 (arginine decarboxylase) inhibitor. Its functional parent is agmatine.  It is also related to or classified as allenes . It is also related to or classified as guanidines, primary amino compound.
The molecule <smiles>O1C(N2C3=C(C=CC=C3)C(=C2)COC)C(O)C(O)C(C1CO)O</smiles> is 1-(1-b-Glucopyranosyl)-3-(methoxymethyl)-1H-indole. It is also related to or classified as N-glycosyl compound . It is also related to or classified as indoles.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2S)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C/C=C/C2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O</smiles> is an organic heterotricyclic compound that is a mycotoxin produced by Helminthosporium and other moulds which is cell permeable and a potent inhibitor of actin polymerisation and DNA synthesis. It has a role as a DNA synthesis inhibitor, a mycotoxin, an actin polymerisation inhibitor and an antineoplastic agent. It is a cytochalasin, an organic heterotricyclic compound, an alkaloid, a gamma-lactam, a tertiary alcohol, a secondary alcohol, a cyclic ketone, an acetate ester and a tertiary alpha-hydroxy ketone.
The molecule <smiles>O(C1=CC(O)=CC(O)=C1)C</smiles> is A member of the class of resorcinols that is phloroglucinol in which one of the phenolic hydrogens has been replaced by a methyl group. It has the role of Brassica napus metabolite. Its functional parent is phloroglucinol. It is also related to or classified as monomethoxybenzene, resorcinols.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@H](C)CO)C)CNC</smiles> is (3R,9S,10S)-16-amino-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(C=CCO)cc(OC)c1O</smiles> is A primary alcohol, being cinnamyl alcohol hydroxylated at C-4 and methoxylated at C-3 and -5. It has the role of plant metabolite. Its functional parent is cinnamyl alcohol. It is also related to or classified as primary alcohol . It is also related to or classified as phenols . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>ClC1=C(O)C(=CC(=C1)O)COCC2=C(O)C=CC(=C2)O</smiles> is Terrestrol B. It is also related to or classified as organohalogen compound . It is also related to or classified as benzenediols.
The molecule <smiles>CCCCCCCCc1ccc(O)cc1</smiles> is A member of the class of phenols that is phenol which is substituted at the para- position by an octyl group. It has the role of metabolite. It has the role of surfactant. It has the role of xenoestrogen. It is also related to or classified as phenols .
The molecule <smiles>NCCC(=O)c1ccccc1N</smiles> is A member of the class of kynurenamines that is aniline substituted at position 2 by a 3-aminopropanoyl group. It has the role of metabolite. It is also related to or classified as kynurenamines . It is also related to or classified as primary amino compound.
The molecule <smiles>CC1CCCCN1C2=NC=NC3=CC=CC=C32</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a 2-methylpiperidin-1-yl group at position 4. It is a member of quinazolines and a member of piperidines.
The molecule <smiles>C1(=CC(=CC=C1)C(=O)[H])OC</smiles> is A member of the class of benzaldehydes in which the hydrogen at position 3 of benzaldehyde has been replaced by a methoxy group. It has the role of Brassica napus metabolite. It is also related to or classified as benzaldehydes, monomethoxybenzene.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)CC[C@@H]4O)[C@@H]5[C@@H](O)CC[C@@H]([C@H]5C2)O)C</smiles> is Epicoccin K. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O</smiles> is an idarate(2-) that is the conjugate base of L-idarate(1-). It is a conjugate base of a L-idarate(1-). It is an enantiomer of a D-idarate(2-).