mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by reaction of pizotifen with one equivalent of maleic acid. It has a role as a histamine antagonist, a muscarinic antagonist and a serotonergic antagonist. It contains a pizotifen(1+).
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/COC1=C(C=C2C(=C1O)CNC2=O)OC)/C)/C)C</smiles> is a member of the class of isoindoles that is isoindolin-1-one which is substituted at positions 4, 5 and 6 by hydroxy, triprenyloxy and methoxy groups, respectively. The alkaloid was isolated from the model fungus Aspegillus nidulans. It has a role as a metabolite. It is an alkaloid, a member of isoindoles, a gamma-lactam and a member of phenols. It contains a 2-trans,6-trans-farnesyl group.
The molecule <smiles>C/C(=C\\CNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)/CO</smiles> is a 9-ribosylzeatin having trans-zeatin as the nucleobase. It has a role as a plant metabolite and a cytokinin. It is a nucleoside analogue and a 9-ribosylzeatin. It derives from an adenosine.
The molecule <smiles>CCC1=NC=CC(=C1)C(=S=O)N</smiles> is a member of the class of pyridines that is the S-oxide and active metabolite of the antitubercular drug ethionamide. It has a role as a human xenobiotic metabolite, an antilipemic drug, an antitubercular agent, a fatty acid synthesis inhibitor and a leprostatic drug. It derives from an ethionamide.
The molecule <smiles>COC1=C(C2=C(C[C@@H](CO2)C3=C(C(=C(C=C3)OC)OC)OC)C=C1)OC</smiles> is (3R)-7,8-dimethoxy-3-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C/C/1=C\\CCC(=C)[C@@H]2C[C@]([C@H]2CC1)(C)C(=O)CC=C(C)C</smiles> is a diterpenoid of the xeniaphyllane type isolated from Sinularia gibberosa and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid and a ketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)C(=O)O)O)O</smiles> is a UDP-amino sugar having N-acetyl-2-amino-2-deoxy-D-glucuronic acid as the sugar component. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate and an UDP-2-acetamido-2-deoxy-D-glucuronate(3-).
The molecule <smiles>BrCc1cc(=O)oc2c3CCCN4CCCc(cc12)c34</smiles> is cellTracker violet BMQC. It has the role of fluorochrome. It is also related to or classified as organobromine compound .
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O</smiles> is a dihydroceramide in which the ceramide N-acyl group is specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It is a N-acylsphinganine, a Cer(d34:0) and a N-palmitoyl-sphingoid base. It derives from a hexadecanoic acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3=CN=CC=C3</smiles> is 2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(3-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C=CC=CC1C2=COC(=C2)C3=CC=CC=C3</smiles> is A diphenylfuran in the the phenyl groups are located at positions 2 and 4 on the furan ring. It is also related to or classified as diphenylfuran .
The molecule <smiles>CC1=C(C(=CC=C1)C)NC2=NCCCS2.Cl</smiles> is the hydrochloride salt of xylazine. It is used as a sedative, analgesic, and muscle relaxant in veterinary medicine. It has a role as an alpha-adrenergic agonist, an analgesic, an emetic, a muscle relaxant and a sedative. It contains a xylazine(1+).
The molecule <smiles>NS(=O)(=O)Cc1noc2ccccc12</smiles> is A 1,2-benzoxazole compound having a sulfamoylmethyl substituent at the 3-position. It has the role of T-type calcium channel blocker. It has the role of antioxidant. It has the role of central nervous system drug. It has the role of anticonvulsant. It has the role of protective agent. It is also related to or classified as sulfonamide . It is also related to or classified as 1,2-benzoxazoles.
The molecule <smiles>C1=CC2=C(C=C1O)OC(=O)C(=C2O)N</smiles> is a hydroxycoumarin that is 4,7-dihydroxycoumarin bearing an additional amino substituent at positions 3. It has a role as a metabolite. It is a conjugate acid of a 3-amino-4,7-dihydroxycoumarin(1-).
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)N</smiles> is a dinucleotide comprising adenosine and guanosine connected by a 3'->5 linkage and with a phosphoric group at the 5'-terminus; major species at pH 7.3.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H](C(=C(O2)C(=O)O)O)O)O</smiles> is an oligsaccharide sulfate that is 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-threo-hex-4-enopyranosidurosyl derivative. It is a member of acetamides, an amino disaccharide, a monocarboxylic acid and an oligosaccharide sulfate.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4S,7R,8R)-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-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the trianion of beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups and the carboxy group of the glucuronic acid residue; major species at pH 7.3. It is a conjugate base of a beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C(=C(C2=O)[O-])CCO.[Na+]</smiles> is an organic sodium salt which is the monosodium salt of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is isolated from the aerial parts of Impatiens balsamina and acts as a selective inhibitor of cyclooxygenase 2 (COX-2) enzyme. It has a role as a metabolite and a cyclooxygenase 2 inhibitor. It contains a 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate.
The molecule <smiles>CC1=C(N2C(=O)C3=C(N=C2N1)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate. It is a tautomer of a 4-demethyl-7-(3-amino-3-carboxypropyl)wyosine 5'-monophosphate.
The molecule <smiles>CC1=CN=C2C(=O)NC(=O)N=C2N1CCO</smiles> is a pteridine that is lumazine substituted with a 2-hydroxyethyl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine.
The molecule <smiles>C1C2=CC=CC=C2C(=O)C3=CC=CC=C31</smiles> is a member of the class of anthracenes that is 9,10-dihydroanthracene carrying an oxo group at C-9. It has a role as a radical scavenger. It is a tautomer of a 9-anthrol.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)C2=NC3=C(C=C2)C=C(C=C3)CC(C(=O)O)OC(=O)C4=C(C=CC=C4Cl)Cl)Cl</smiles> is a member of quinolines, a dichlorobenzene, a monocarboxylic acid and a carboxylic ester. It contains a 2,6-dichlorobenzoyl group. It derives from a rac-lactic acid.
The molecule <smiles>CCCCCCOC(=O)CC</smiles> is a propanoate ester of hexan-1-ol. It has a role as a metabolite. It is a propanoate ester and a fatty acid ester. It derives from a hexan-1-ol.
The molecule <smiles>CCCC#CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@@H]([C@@H](O2)CN(C)C(=O)CN(C)C)C)[C@@H](C)CO</smiles> is 2-(dimethylamino)-N-[[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)CO)F</smiles> is a member of the class of pyridines that is pyridine which is substituted by a 2-methyl-2H-tetrazol-5-yl group at position 2 and by a 2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl group at position 5. It is used as its phosphate pro-drug used for the treatment of acute bacterial skin and skin structure infections caused by certain susceptible bacteria, including Staphylococcus aureus (including methicillin-resistant strains (MRSA) and methicillin-susceptible strains), various Streptococcus species, and Enterococcus faecalis. It has a role as an antimicrobial agent, a drug metabolite and a protein synthesis inhibitor. It is a member of pyridines, a member of tetrazoles, an organofluorine compound, an oxazolidinone, a primary alcohol and a carbamate ester.
The molecule <smiles>C1=CC(=CC=C1CCC2=CC(=CC(=C2)OS(=O)(=O)O)O)O</smiles> is an organic sulfate that consists of dihydroresveratrol substituted by a sulfate group at position 3. It is a metabolite of dihydroresveratrol.
The molecule <smiles>CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is adenosine with the hydroxy group at C-5' substituted with a methylthio (methylsulfanyl) group. It has a role as a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from an adenosine.
The molecule <smiles>COC(=O)COc1ccc(cc1)C1=[N+]2C(C=C1)=Cc1ccc(-c3cccs3)n1[B-]2(F)F</smiles> is BODIPY TR methyl ester. It has the role of fluorochrome. Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene. It is also related to or classified as methyl ester . It is also related to or classified as BODIPY dye.
The molecule <smiles>C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C</smiles> is a sesquiterpene lactone that is 3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2-one bearing two methyl substituents at positions 5 and 8a as well as a methylidene substituent at position 3. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a sesquiterpene lactone, a naphthofuran and an olefinic compound.
The molecule <smiles>C1=C(C=C(C=C1O)O)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is glyoxylic acid in which the aldehyde hydrogen is substituted by a 3,5-dihydroxyphenyl group. It is a 2-oxo monocarboxylic acid and a member of resorcinols. It derives from a glyoxylic acid.
The molecule <smiles>O=C/1N[C@H](C(=O)N\C1=C/C=2C3=C(C=C(CC=C(C)C)C=C3)NC2C(C=C)(C)C)C</smiles> is Neoechinulin D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1C=CC=CC1[C@H](C(C)=O)O</smiles> is A 1-hydroxy-1-phenylpropan-2-one that has (R)-configuration. It is used as a precursor for the production of ephedrine and pseudoephedrine. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 1-hydroxy-1-phenylpropan-2-one .
The molecule <smiles>C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)C(=O)O)C)OC(=O)CC4=CC=C(C=C4)O</smiles> is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucopicrin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid, a member of phenols and a sesquiterpene lactone. It derives from a 4-hydroxyphenylacetic acid, a lactucin and an oxalic acid.
The molecule <smiles>C1=CC([C@@H]([C@H]1C/C=C\CCCC([O-])=O)/C=C/[C@@H](O)CCCCC)=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5-triphospho-alpha-D-ribosyl substituent at C-2'. Its functional parent is coenzyme A. It is a conjugate acid of 2'-(5-triphosphoribosyl)-3'-dephospho-CoA(6-). It is also related to or classified as adenosine 5'-phosphate.
The molecule <smiles>Cn1ccc(N)nc1=O</smiles> is A pyrimidone that is cytosine in which the hydrogen attached to the nitrogen at position 1 is substituted by a methyl group. It has the role of metabolite. Its functional parent is cytosine. It is also related to or classified as methylcytosine, pyrimidone, aminopyrimidine.
The molecule <smiles>C1=CC(=O)C(C(=C1)C(=O)[O-])N</smiles> is a 4-oxo monocarboxylic acid anion that is 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilate and results from the removal of a proton from the carboxylic acid group of 2,3-dihydro-3-oxoanthranilic acid. It is a 4-oxo monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 2,3-dihydro-3-oxoanthranilic acid. It is a tautomer of a 3-hydroxyanthranilate.
The molecule <smiles>C1(COP([O-])([O-])=O)=C(CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C</smiles> is major species at pH 7.3. Its functional parent is drimenol. It is also related to or classified as octahydronaphthalenes, sesquiterpenoid, organophosphate oxoanion.
The molecule <smiles>C1CCCN(CC1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N</smiles> is a member of the class of pyrazines that is amiloride in which the two amino hydrogens at position N-5 are replaced by a hexamethylene moiety, resulting in the formation of an azepane ring. It has a role as a sodium channel blocker, an apoptosis inducer, an antineoplastic agent and an odorant receptor antagonist. It is a member of pyrazines, an organochlorine compound, a member of azepanes, a member of guanidines, an aromatic amine and a monocarboxylic acid amide. It derives from an amiloride.
The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)O</smiles> is a gulonic acid formed by oxidising the aldehyde group of L-gulose to a carboxylic acid group. It is a conjugate acid of a L-gulonate. It is an enantiomer of a D-gulonic acid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)OC)O)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenylhydroquinone in which the polyprenyl substituent is octaprenyl at C-2; a methoxy group is also present at C-6. It is a polyprenylhydroquinone and a member of hydroquinones.
The molecule <smiles>OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP(O)(O)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A lactose phosphate in which a single monophosphate substituent is placed at position 6 on the galactose ring of lactose. It has the role of mouse metabolite. Its functional parent is lactose. It is a conjugate acid of lactose 6-phosphate(2-). It is also related to or classified as lactose phosphate.
The molecule <smiles>CCC(C)CC\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O</smiles> is A polyene antibiotic that is TMC-1A in which the 2,4-dimethyloct-2-enoyl group has been replaced by a (2E)-2,6-dimethyloct-2-enoyl group. TMC-1B is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is also related to or classified as secondary carboxamide .  It is also related to or classified as tertiary alcohol . It is also related to or classified as enol . It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as enamide . It is also related to or classified as polyene antibiotic, cyclic ketone.
The molecule <smiles>[H][C@]12Cc3c(n(C)c4cc5O[C@]6(C)OC[C@@]7([H])[C@]8([H])Cc9c(n(C)c%10ccccc9%10)[C@]([H])(C[C@@]7([H])[C@]6([H])Cc5cc34)N8C)[C@]3([H])C[C@@]([H])([C@H]1CO)C(=CN23)[C@H](C)O</smiles> is lumutinine C. It has the role of metabolite. It is also related to or classified as indole alkaloid.
The molecule <smiles>CCCCC(C)\C=C(/C)C(=O)NC1=C[C@@](O)(\C=C\C=C\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](O)CC1=O</smiles> is A polyene antibiotic that is 2-amino-4,5-dihydroxycyclohex-2-en-1-one in which the hydrogen at position 4 is replaced by a by an all-E-6-carboxyhexa-1,3,5-trien-1-yl group; in which the amino group has been acylated by a (2E)-2,4-dimethyloct-2-enoyl group; and in which the carboxy group of the resulting carboxylic acid has been condensed with the amino group of 2-amino-3-hydroxycyclopent-2-en-1-one to give the corresponding carboxamide. TMC-1A is an antitumour antibiotic isolated from Streptomyces sp. A-230. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is also related to or classified as secondary carboxamide .  It is also related to or classified as tertiary alcohol . It is also related to or classified as enol . It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as enamide . It is also related to or classified as polyene antibiotic, cyclic ketone.
The molecule <smiles>[H][C@]12C[C@@]3([H])C(=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1c4C[C@@]5([H])[C@]6([H])C[C@]7([H])N(C)[C@@]([H])(Cc8c7n(C)c7ccccc87)[C@]6([H])CO[C@@]5(C)Oc4ccc31)N2C)C(C)=O</smiles> is lumutinine B. It has the role of metabolite. It is also related to or classified as indole alkaloid.
The molecule <smiles>COC1CC(=O)Nc2cc3NC(=O)CSc3c(CC\C=C(C)/C(O)C(C)C(C\C=C\C=C\C=C\1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)c2O</smiles> is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 18. It is isolated from Streptomyces sp. TC-1190 and exhibits growth inhibitory effects on a series of human tumour cell lines. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It is also related to or classified as lactam . It is also related to or classified as ether . It is also related to or classified as phenols . It is also related to or classified as secondary alcohol .   It is also related to or classified as macrocycle . It is also related to or classified as organosulfur heterocyclic compound, cyclopropanecarboxylate ester, organonitrogen heterocyclic compound.
The molecule <smiles>[H][C@]12C[C@@]3([H])C(=COC[C@@]3([H])[C@]([H])(Cc3c1n(C)c1cc4O[C@]5(C)OC[C@@]6([H])[C@]7([H])Cc8c(n(C)c9ccccc89)[C@]([H])(C[C@@]6([H])[C@]5([H])Cc4cc31)N7C)N2C)C(C)=O</smiles> is lumutinine A. It has the role of metabolite. It is also related to or classified as indole alkaloid.
The molecule <smiles>COC1CC(=O)Nc2c(O)c(CC\C=C(C)/C(O)C(C)C(C\C=C\C=C\C=C\1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)cc1NC(=O)CSc21</smiles> is an organonitrogen heterocyclic compound that is a 21-membered macrocyclic lactam, substituted by a ({1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropyl}carbonyl)oxy group at position 17, which is obtained from Streptomyces sp. TC-1190. It exhibits growth inhibitory effects on a series of human tumour cell lines. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It is also related to or classified as lactam . It is also related to or classified as ether . It is also related to or classified as phenols . It is also related to or classified as secondary alcohol .   It is also related to or classified as macrocycle . It is also related to or classified as organosulfur heterocyclic compound, cyclopropanecarboxylate ester, organonitrogen heterocyclic compound.
The molecule <smiles>[H][C@]12CCc3cocc3[C@]1(C)CC[C@@]1([H])[C@](C)(CCC[C@]21C)C(O)=O</smiles> is A tetracyclic diterpenoid that is 3b,4,5,5a,6,7,8,9,9a,9b,10,11-dodecahydrophenanthro[1,2-c]furan substituted by methyl groups at positions 3b, 6 and 9 and a carboxy group at position 6. Isolated from Spongia, it exhibits inhibitory activity against androgen receptor. It has the role of metabolite. It has the role of androgen antagonist. It is also related to or classified as monocarboxylic acid, cyclic ether, tetracyclic diterpenoid.
The molecule <smiles>CCCCCCC(O)C(O)\C=C\C(O)CCCCCCC(=O)OC</smiles> is tianshic acid methyl ester. It has the role of plant metabolite. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>COC(CC1=CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)OC</smiles> is aignopsane ketal. It has the role of metabolite. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>CCCCCCC(O)C(O)\C=C\C(O)CCCCCCC(O)=O</smiles> is an  olefinic fatty acid that is (9E)-octadec-9-enoic acid substituted by hydroxy groups at positions 8, 11 and 12. It has been isolated from Allium fistulosum and Ophiopogon japonicus. It has the role of antifungal agent. It has the role of plant metabolite. It is also related to or classified as hydroxy monounsaturated fatty acid, olefinic fatty acid.
The molecule <smiles>[H][C@]12CC=C[C@@]([H])(C\C=C/C(=O)O[C@H]3C[C@@]([H])(O[C@]3(OC)\C=C\[C@@H]3CC(C)=CCO3)[C@@H](O)[C@@H](O)CC(=C)C[C@H](C)C1)O2</smiles> is 20-methoxy-fijianolide A. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>C\C=C\c1ccc(O[C@@H](C)[C@H](O)c2ccc(O)cc2)cc1</smiles> is threo-(7S,8R)-1-(4-hydroxyphenyl)-2-[4-(E)-propenylphenoxy]-propan-1-ol. It has the role of metabolite. It is also related to or classified as phenylpropanoid.
The molecule <smiles>C[C@@H](CC[C@@H](O)CCCC(=O)c1csc(=O)[nH]1)\C=C/C=C/CC\C(C)=C/C(O)=O</smiles> is apo latrunculin T. It has the role of metabolite. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[H][C@@]12COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@]1([H])[C@H](O)[C@@H](O)[C@H](Oc1cc(O)c(C(=O)CCc3ccccc3)c(O)c1)O2</smiles> is Thonningianin B. It has the role of metabolite. It is also related to or classified as tannin.
The molecule <smiles>[H][C@]1(CC[C@]2(C)[C@@H](C)CCC[C@]2(C)C1=O)C(O)C(O)=O</smiles> is aignopsanoic acid B. It has the role of metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>[H][C@@]12COC(=O)c3cc(O)c(O)c(O)c3-c3c(O)c(O)c(O)cc3C(=O)O[C@@]1([H])[C@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)[C@H](Oc1cc(O)c(C(=O)CCc3ccccc3)c(O)c1)O2</smiles> is Thonningianin A. It has the role of metabolite. It is also related to or classified as tannin.
The molecule <smiles>CCCCCCC(C)CCCCCCCCCOC[C@H](O)CO[C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is sacrotride A. It has the role of metabolite. It is also related to or classified as pentose .
The molecule <smiles>CC(O)C(C)\C=C\CC1(O)COC(C\C(C)=C\C(=O)OCCCCCCCC(=O)Nc2c3sscc3[nH]c2=O)CC1O</smiles> is an organosulfur heterocyclic compound produced by a marine bacterium Alteromonas rava and has been shown to exhibit antibacterial activity against Gram-positive and Gram-negative bacteria. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of marine metabolite. It is also related to or classified as lactam .    It is also related to or classified as enoate ester . It is also related to or classified as triol, cyclic ether, organosulfur heterocyclic compound.