mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12[C@@H](CC=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H])OC(C)=O</smiles> is an organic heteropentacyclic compound that is caranine in which the hydroxy group is acetylated. It has the role of plant metabolite. Its functional parent is caranine. It is also related to or classified as alkaloid .  It is also related to or classified as acetate ester . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>CC1=NC=C(C(=C1O)CN)CO</smiles> is a monohydroxypyridine that is pyridine substituted by a hydroxy group at position 3, an aminomethyl group at position 4, a hydroxymethyl group at position 5 and a methyl group at position 2. The 4-aminomethyl form of vitamin B6, it is used (in the form of the hydrochloride salt) for treatment of diabetic nephropathy. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a plant metabolite, a mouse metabolite, an iron chelator and a nephroprotective agent. It is a hydroxymethylpyridine, a monohydroxypyridine, an aminoalkylpyridine and a vitamin B6. It is a conjugate base of a pyridoxaminium(1+).
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-trimethylammoniobutanoic acid. Its functional parent is coenzyme A. Its functional parent is 4-(trimethylammonio)butanoic acid. It is a conjugate acid of gamma-butyrobetainyl-CoA(3-). It is also related to or classified as acyl-CoA . It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1\C=C\C(C)C</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 2', and 4', a methoxy group at position 7, a prenyl group at position 3 and a (1E)-3-methylbut-1-enyl group at position 6. Isolated from Artocarpus heterophyllus and Artocarpus integrifolia, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as monomethoxyflavone . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>S1(=O)CC(SC=2SC3C(C(O)C)C(N3C2C(=O)O)=O)CC1</smiles> is Sulopenem. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is trianion of all-trans-undecaprenyl diphosphate arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an all-trans-undecaprenyl diphosphate.
The molecule <smiles>CCCCCCCCCCC[C@@H](CC(=O)[O-])O</smiles> is a (3S)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (3S)-3-hydroxytetradecanoic acid. The major species at pH 7.3. It is a conjugate base of a (S)-3-hydroxytetradecanoic acid. It is an enantiomer of a (R)-3-hydroxytetradecanoate.
The molecule <smiles>COc1cc(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)C(=O)\C=C\c2cc(O)c(O)c(OC)c2)cc(O)c1O</smiles> is A spermidine hydroxycinnamic acid conjugate in which N-1 and N-5 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid and N-10 has formed an amide bond with sinapic acid. Its functional parent is trans-sinapic acid. Its functional parent is trans-ferulic acid. It is also related to or classified as spermidine hydroxycinnamic acid conjugate.
The molecule <smiles>COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)[C@@H](CC[C@]4(C)[C@@]3(O)Cc2c(=O)o1)OC(C)=O</smiles> is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-11-oxo-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3-yl acetate substituted by hydroxy groups at positions 4a and 12a and by a 4-methoxyphenyl group at position 9 (the 3R,4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has the role of antimicrobial agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as tertiary alcohol .    It is also related to or classified as acetate ester . It is also related to or classified as aromatic ether, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>CC1=CC(=C(N=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)[O-].[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapic with 1 mol eq. of ammonia. It contains a (R)-imazapic(1-). It is an enantiomer of a (S)-imazapic-ammonium.
The molecule <smiles>Cc1cccc(C(O)=O)c1O</smiles> is A monohydroxybenzoic acid consisting of salicylic acid carrying a methyl group at the 3-position. It has the role of bacterial xenobiotic metabolite. Its functional parent is salicylic acid. It is a conjugate acid of 3-methylsalicylate. It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>C1=CC2=C(C=C1O)C(=CN2)CC(=O)O</smiles> is a member of the class of indole-3-acetic acids that is indole-3-acetic acid substituted by a hydroxy group at C-5. It has a role as a drug metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a (5-hydroxyindol-3-yl)acetate.
The molecule <smiles>COC1=CC=CC2=C1N3C[C@@]45C[C@H]6[C@]3([C@]27CCN8[C@H]7[C@@]9(C6)CCO[C@H]9CC8)O[C@H]4N1CC[C@@]23[C@@H]1[C@@]1([C@H]5OCC1)CC(=C2NC1=CC=CC=C31)C(=O)OC</smiles> is a polycyclic indole alkaloid that is obtained from the root bark of Voacanga africana. It has a role as a plant metabolite. It is an indole alkaloid, an organic heteropolycyclic compound, an aromatic ether, a spiro compound, a bridged compound and a methyl ester.
The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)I)CC(=O)NCCC(=O)NCC(=O)NCC(=O)O</smiles> is a tripeptide consisting of betaAlaGlyGly with a 4-hydroxy-3-iodo-5-nitrophenylacetyl substituent on the beta-alanine nitrogen. It is a tripeptide and a member of 2-nitrophenols.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC)O</smiles> is a beta-D-glucosylceramide in which the ceramide N-acyl group is specified as octanoyl. It is an organic molecular entity, a C8 beta-D-glycosyl N-acylsphingosine and a beta-D-glucosyl-N-acylsphingosine.
The molecule <smiles>[H][C@]12Cc3c(O[C@]1(C)CC[C@@]1(O)C(C)(C)C(=O)CC[C@]21C)cc(oc3=O)-c1ccc(OC)cc1</smiles> is an organic heterotetracyclic compound that is 4,4,6a,12b-tetramethyl-1,4a,5,6,6a,12,12a,12b-octahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,11(4H)-dione substituted at position 4a by a hydroxy and and at position 9 by 4-methoxyphenyl group (the 4aS,6aR,12aR,12bR stereoisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has the role of antimicrobial agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as tertiary alcohol . It is also related to or classified as aromatic ether, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>[H]C(=O)CCC[C@H](NC(C)=O)C(O)=O</smiles> is an N-acetyl-L-amino acid, where the amino acid is L-2-aminoadipic acid (6-oxo-L-norleucine). It is a conjugate acid of N-acetyl-L-2-aminoadipate semialdehyde. It is also related to or classified as N-acetyl-L-amino acid.
The molecule <smiles>CCN(C[C@@H]1[C@H]([C@@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)C3CC3</smiles> is N-ethyl-N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]cyclopropanecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)S/C(=N\\S(=O)(=O)O)/CCC=CS(=O)C)O)O)O</smiles> is a glucosinolic acid that is glucoraphenin in which the hydroxy hydrogen at position 6 on the glucose fragment has been replaced by a sinapoyl group. It has a role as an Arabidopsis thaliana metabolite. It is a glucosinolic acid, a sulfoxide and a cinnamate ester. It derives from a glucoraphenin and a trans-sinapic acid.
The molecule <smiles>Cl.O=C(O)C(=NC1C(OC(OC2C(O)C(O)C(O)C(C2O)O)C(C1)N)C)N</smiles> is Kasugamycin hydrochloride. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>ClC1CC2C(C1Cl)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl</smiles> is chlordane. It has the role of GABA-gated chloride channel antagonist. It has the role of persistent organic pollutant. It is also related to or classified as cyclodiene organochlorine insecticide.
The molecule <smiles>CC1CCC(CC1)NC(=O)N(CCCl)N=O</smiles> is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-methylcyclohexyl group. It has a role as an antineoplastic agent, a carcinogenic agent and an alkylating agent. It is an organochlorine compound and a member of N-nitrosoureas.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](C)(C)C</smiles> is A triply charged acyl-CoA oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of gamma-butyrobetainyl-CoA. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>COc1ccc(cc1)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1</smiles> is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by a 4-methoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has the role of antimicrobial agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as tertiary alcohol .   It is also related to or classified as enone . It is also related to or classified as aromatic ether, organic heterotetracyclic compound.
The molecule <smiles>CC1=C(C(=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)OC)C)O</smiles> is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 7, a methoxy group at position 5 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a monohydroxyflavone and a monomethoxyflavone. It derives from a flavone.
The molecule <smiles>Cc1cnc2ccccc2c1</smiles> is 3-methylquinoline. It has the role of xenobiotic. It is also related to or classified as methylquinoline.
The molecule <smiles>C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C</smiles> is a 3-oxo steroid that is cholestan-3-one having double bonds at positions 1, 4 and 22. It is isolated from the Hainan soft coral Dendronephthya studeri. It has a role as a metabolite. It is a cholestanoid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid.
The molecule <smiles>CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)NC(=O)CC2=CC=CC=C2</smiles> is an amide formed between benzylpenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a benzylpenicillin.
The molecule <smiles>[H][C@]12C[C@]3([H])[C@]([H])([C@H]1OC(C)=O)[C@](O)(C[C@@H]2OC)[C@@]1(O)[C@@H](OC)[C@]2([H])[C@]4(CC[C@H](OC)[C@@]32C1N(CC)C4)COC</smiles> is an acetate ester obtained by acetylation of the O-14 position of browniine. Its functional parent is browniine. It is also related to or classified as acetate ester .
The molecule <smiles>[H]C(=O)CCC[C@H](NC(C)=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of the carboxy group of N-acetyl-L-2-aminoadipic semialdehyde; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>COc1ccc(cc1OC)-c1cc2O[C@]3(C)CC[C@@]4(O)C(C)(C)C=CC(=O)[C@]4(C)[C@@]3(O)Cc2c(=O)o1</smiles> is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by 3,4-dimethoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as tertiary alcohol .   It is also related to or classified as enone . It is also related to or classified as aromatic ether, organic heterotetracyclic compound.
The molecule <smiles>S(=O)(=O)(O)O.S(=O)(=O)(O)O.O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(N)CC2N)C(N)C(O)C(C1C(O)C)O</smiles> is Geneticin sulfate. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>C(=C(/C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)\\F)\\C(=O)O</smiles> is a fluorotelomer that is oct-2-enoic acid substituted by fluoro groups at positions 3, 4, 4, 5, 5,6, 6, 7, 7, 8, 8 and 8 respectively. It has a role as a xenobiotic and a persistent organic pollutant. It is a fluorotelomer and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CN1C=C(N=C1)CC(C(=O)O)N</smiles> is a methylhistidine in which the methyl group is located at N-1. It has a role as a human urinary metabolite. It is a non-proteinogenic alpha-amino acid and a methylhistidine. It is a tautomer of a 1-methylhistidine zwitterion.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C3=COC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is genistein attached to alpha-L-6-deoxy-talopyranosyl residues at positions 7 and 4' respectively. Isolated from Kitasatospora kifunensis, it exhibits antifungal activity. It has a role as a metabolite and an antifungal agent. It is a glycosyloxyisoflavone and a hydroxyisoflavone. It derives from a genistein.
The molecule <smiles>CCCC[C@H](C)[C@@H](O)CC(O)=O</smiles> is A hydroxy fatty acid that is caprylic (octanoic) acid substituted at positions 3 and 4 by hydroxy and methyl grous respectively. Its functional parent is octanoic acid.   It is also related to or classified as medium-chain fatty acid . It is also related to or classified as hydroxy fatty acid, branched-chain fatty acid.
The molecule <smiles>[H]C(=O)CCCNC(=O)CC[C@H]([NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of gamma-glutamyl-gamma-aminobutyraldehyde; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> is LSM-42218. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C=4C2=CC=CC4O)=CC(=C1)O</smiles> is Wailupemycin G. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CC(C)(C)C[C@@H]1[C@]2([C@H]([C@@H](N1)C(=O)NCCN3CCOCC3)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O</smiles> is an azaspiro compound resulting from the formal fusion of position 3 of 6-chloro-oxindole with position 3 of (2R,3SS5S)-3-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-N-[2-(morpholin-4-yl)ethyl]pyrrolidine-2-carboxamide. It is a potent inhibitor of the MDM2-p53 interaction. It has a role as an apoptosis inducer. It is an azaspiro compound, a member of morpholines, a member of oxindoles, a member of pyrrolidines, a member of monochlorobenzenes, a member of monofluorobenzenes and a secondary carboxamide.
The molecule <smiles>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)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-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 <smiles>C(CC(=O)O)C(C#N)N</smiles> is a gamma-amino acid that is GABA in which one of the hydrogens at position 4 is replaced by a cyano group. It is a gamma-amino acid, a monocarboxylic acid and an aliphatic nitrile. It derives from a butyric acid.
The molecule <smiles>CC[C@@H](C)[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of isoleucinium. It has a role as a Saccharomyces cerevisiae metabolite and a bacterial metabolite. It is a conjugate acid of a D-isoleucine. It is an enantiomer of a L-isoleucinium.
The molecule <smiles>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](OC[C@H]2O[C@@H](OC[C@H]3O[C@H](OP([O-])([O-])=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]3O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]2OP([O-])([O-])=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O[C@H]1O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O)C([O-])=O)C([O-])=O)[C@H](O)CO</smiles> is A lipid A oxoanion obtained via deprotonation of the carboxy and phosphate OH groups of L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A; major species at pH 7.3. It is also related to or classified as an L-alpha-D-Hep-(1->3)-L-alpha-D-Hep-(1->5)-[alpha-Kdo-(2->4)]-alpha-Kdo-(2->6)-lipid A(6-) . It is also related to or classified as lipid A oxoanion.
The molecule <smiles>S1S[C@@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@H]6[C@@]7(O)C[C@]5(C4=O)S[C@H]7C=C[C@@H]6O)C[C@H]3C(C2)=O</smiles> is Amphiepicoccin I. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O1</smiles> is A 19-membered cyclodepsipeptide that is isolated from the fermentation broth of marine actinomycete Salinispora arenicola; it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is (3S,4S)-3-hydroxy-4-methyloctanoic acid. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>CC1=C(C(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)Cl</smiles> is a benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1, chloro group at position 2, hydroxy groups at positions positions 3 and 7, and by a methoxy group at position 9. It has a role as an antifungal agent, a fungal metabolite and an antimicrobial agent. It is a benzochromenone, an aromatic ether, an organic hydroxy compound, a delta-lactone and an organochlorine compound. It derives from a 6H-dibenzo[b,d]pyran-6-one.
The molecule <smiles>[H][C@@]1(CC\C(C)=C\CC\C(C)=C\CC2=C(O)C=C(C)OC2=O)C(=C)CC[C@H](O)C1(C)C</smiles> is A meroterpenoid with formula C26H38O4. It is a fungal metabolite produced by Neosartorya fischeri FO-5897. It has the role of EC 1.3.1.6 (fumarate reductase (NADH)) inhibitor. It has the role of antibacterial agent. It has the role of Aspergillus metabolite. It is also related to or classified as meroterpenoid, heteroaryl hydroxy compound, 2-pyranones, olefinic compound.
The molecule <smiles>C[NH+]1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O</smiles> is the conjugate acid of codeine arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of a codeine.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide that is alpha-L-arabinopyranose which has been glycosylated at positions 2 and 3 by alpha-L-arabinopyranosyl and beta-D-glucopyrnaosyl groups, respectively. It derives from a 3-O-beta-D-Glcp-(1->3)-alpha-L-Arap.
The molecule <smiles>S1C(=NC(=C1C2=CC=C(OC)C=C2)C3=CC=C(OC)C=C3)C=4N(C=CC4)CC(=O)O</smiles> is Desethyl KBT-3022. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]1(O[C@@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of ADP-L-glycero-beta-D-manno-heptose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCCCC[C@H](C)[C@@H](O)CC(O)=O</smiles> is A 3-hydroxy monocarboxylic acid that is 3-hydroxydecanoic acid substituted by a methyl group at position 4 (the 3S,4S stereoisomer). Its functional parent is decanoic acid.    It is also related to or classified as medium-chain fatty acid . It is also related to or classified as hydroxy fatty acid, branched-chain fatty acid, 3-hydroxy monocarboxylic acid.
The molecule <smiles>O(C=1C=C(CCCCC(O)=O)C=CC1O)C</smiles> is 5-(4-hydroxy-3-methoxyphenyl)pentanoic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[C@H]1([C@H](C([C@@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a myo-inositol pentakisphosphate that consists of myo-inositol having the five phospho groups located at positions 2, 3, 4, 5 and 6 as well as a diphospho group at position 1. It is a myo-inositol pentakisphosphate and a diphosphoinositol polyphosphate. It derives from a myo-inositol. It is a conjugate acid of a 1-diphospho-1D-myo-inositol 2,3,4,5,6-pentakisphosphate(13-).
The molecule <smiles>CC(=O)N1[C@@H]([C@H](C12CN(C2)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3R)-6-(benzenesulfonyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=C(C=C1CCO)C2=C(C3=C(C(=C2O)O)C(=O)C4=CC(=C(C(=C4C3=O)C(=O)O)C(=O)O)O)O)O</smiles> is a tetrahydroxyanthraquinone that is that is 3,5,6,8-tetrahydroxy-9,10-anthraquinone substituted by two carboxy groups at positions 1 and 2 as well as a 5-(2-hydroxyethyl)-2-hydroxyphenyl group at position 7. A minor component of LAC dye together with laccaic acids A, C and D It has a role as an animal metabolite and a dye. It is an oxo dicarboxylic acid, a polyphenol, a tetrahydroxyanthraquinone and a primary alcohol.