mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CCCC2=CC[C@H](C[C@]12C)C(C)=C</smiles> is A sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by methyl groups at positions 4 and 4a and a prop-1-en-2-yl group at position 6 (the 4R,4aR,6R-stereoisomer). It has the role of plant metabolite.  It is also related to or classified as sesquiterpene . It is also related to or classified as octahydronaphthalenes, carbobicyclic compound.
The molecule <smiles>CC1=CC(=C(C=C1C)[N+](=O)[O-])C2=CC=C(O2)/C=C\\3/C(=NN(C3=O)C4=CC=C(C=C4)C(=O)O)C</smiles> is a pyrazolone that is 5-methyl-4-methylene-2-(p-carboxyphenyl)-2,4-dihydro-3H-pyrazol-3-one in which the exocyclic carbon of the methylene group is attached to a 5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl group by a single bond. C646 is a potent, cell permeable and selective competitive inhibitor of p300 and CBP (p300/CBP) histone acetyltransferases. It has a role as an EC 2.3.1.48 (histone acetyltransferase) inhibitor, an apoptosis inducer and a radiosensitizing agent. It is a member of furans, a biaryl, a pyrazolone, a member of benzoic acids and a C-nitro compound.
The molecule <smiles>O=C1C2=C(OC(=C1)[C@](O)(C=C[C@@H](O)C)C)C3=C(O)C4=C([C@@H](O)CCC4=O)C=C3C=C2CC(=O)O</smiles> is Shellmycin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=C(C(=O)NC(=C1O)Cl)O</smiles> is a hydroxypyridine that is pyridine substituted by hydroxy groups at positions 2,3 and 5 and a chloro group at position 6. It is a metabolite of the agrochemical chlorpyrifos. It has a role as a bacterial xenobiotic metabolite. It is a chloropyridine and a hydroxypyridine.
The molecule <smiles>COC(=O)N(C)CC[C@@]1(CCC(=O)C=C1)c1ccc(OC)c(OC)c1</smiles> is A member of the class of cyclohexenones that is cyclohex-2-en-1-one in which the hydrogens at position 4 have been replaced by a 3,4-dimethoxyphenyl and a 2-[(methoxycarbonyl)(methyl)amino]ethyl group. The compound has been used in enantioselective syntheses of Scleretium alkaloids.    It is also related to or classified as enone . It is also related to or classified as carbamate ester, aromatic ether, cyclohexenones.
The molecule <smiles>C1CC=CC1</smiles> is A cycloalkene that is cyclopentane having one endocyclic double bond. It is also related to or classified as cycloalkene .
The molecule <smiles>C[n+]1ccc2c(c1)[nH]c1ccc(O)cc21</smiles> is an organic cation consisting of beta-carboline having methyl and hydroxy substituents at the 2- and 6-positions respectively. It is also related to or classified as organic cation, beta-carbolines.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)CC1(CC2=CC3=CC(=CC(=C3C(=C2C(=O)C1O)O)O)O)O</smiles> is a member of the class of anthracenones that is 3,4-tetrahydroanthracen-1-one which is substituted by hydroxy groups at positions 2, 3, 6, 8 and 9, and a 2-oxopropyl group at position 3. It has a role as an Aspergillus metabolite. It is a tertiary alcohol, a secondary alcohol, a member of phenols, a cyclic ketone, a methyl ketone, an aromatic ketone, an alpha-hydroxy ketone, a beta-hydroxy ketone and an anthracenone. It derives from an asperthecin.
The molecule <smiles>C1CC(C1)C(=O)N2C[C@H]3[C@@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)Br</smiles> is (6R,7S,8R)-7-(4-bromophenyl)-4-[cyclobutyl(oxo)methyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC(=O)N(C)C[C@@H]1[C@H]([C@@H](N1C(=O)NC(C)C)CO)C2=CC=C(C=C2)C=CC</smiles> is LSM-39881. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCN(C/C=C/I)C1CCC2=C(C1)C=C(C=C2)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by reaction of 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)amino}tetralin-7-ol with one equivalent of maleic acid. This ligand has uniquely high affinity and selectivity for the D3 receptor. It has a role as a dopamine agonist. It contains a 2-{[(2E)-3-iodoprop-2-en-1-yl](propyl)ammonio}tetralin-7-ol(1+).
The molecule <smiles>[H][C@@]12C[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)C[C@]1(C)C1CC[C@]3(C)[C@H](CC[C@@]3(O)C1=CC2=O)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> is ecdysone palmitate.  It is also related to or classified as hexadecanoate ester . It is also related to or classified as ecdysteroid ester.
The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-fructofuranose 6-phosphate; major species at pH 7.3. It has a role as a fundamental metabolite. It derives from a D-fructofuranose. It is a conjugate base of a D-fructofuranose 6-phosphate.
The molecule <smiles>O(CC(C(CC1=CC(OC)=C(O)C=C1)CO)CC2=CC(OC)=C(O)C=C2)C3OCC(O)C(O)C3O</smiles> is (8S,8'S)-Secoisolariciresinol 9-xyloside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@@H]3[C@@H]([C@H](O[C@@H]([C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H](CO)O)O[C@@H]5[C@@H](CC(O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)OP(=O)(O)OCCN)CO)O)O</smiles> is a branched oligosaccharide phosphate comprising a D-glucose residue, an N-acetyl-D-glucosamine residue, two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3), with linkages as shown and with a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) residue at the reducing end. Corresponds to the galE mutant of the core oligosaccharide of Neisseria meningitidis. It is an oligosaccharide phosphate and an amino pentasaccharide.
The molecule <smiles>NC(C(O)C(O)=O)C(O)=O</smiles> is A hydroxy-amino acid that is aspartic acid in which one of the methylene hydrogens has been replaced by a hydroxy group. It is also related to or classified as aspartic acid derivative, hydroxy-amino acid, amino dicarboxylic acid, C4-dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as heptadecanoyl and (9Z,12Z)-octadecadienoyl respectively It has a role as a mouse metabolite. It derives from a heptadecanoic acid and a linoleic acid.
The molecule <smiles>Cn1cnc2ncnc2c1N</smiles> is adenine substituted with a methyl group at position N-1. It has the role of metabolite. It is also related to or classified as methyladenine.
The molecule <smiles>C([C@H]([C@H]([C@@H](C(=O)CNCC(=O)O)O)O)O)O</smiles> is a fructosamine, a glyco-amino acid and a glycine derivative. It has a role as a human metabolite. It is a conjugate acid of a fructosylglycinate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1OC2=C(O1)C3=C4C(=C2)C=CN=C4C(=O)C5=CC=CC=C53</smiles> is an oxoaporphine alkaloid that is 4,5,6,6a-tetradehydronoraporphin-7-one substituted by a methylenedioxy group across positions 1 and 2. It is isolated from Annona glabra and has been shown to exhibit antimicrobial and cytotoxic activities. It has a role as a metabolite, an antineoplastic agent, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an antifungal agent. It is a cyclic ketone, an oxacycle, an organic heteropentacyclic compound, an alkaloid antibiotic and an oxoaporphine alkaloid. It derives from an aporphine.
The molecule <smiles>[H][C@]([C@@H](C)CC)([C@@H](CC(=O)N1CCC[C@@]1([H])[C@H](OC)[C@@H](C)C(=O)NCCC1=CC=CC=C1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C</smiles> is A tetrapeptide derivative of dolastatin 10. It is an inhibitor of tubulin polymerization which exhibits potent antitumor activity. It has the role of antineoplastic agent. It has the role of microtubule-destabilising agent. It has the role of apoptosis inducer. Its functional parent is L-valine. Its functional parent is 2-phenylethylamine. It is also related to or classified as tetrapeptide .
The molecule <smiles>O1C(=O)C2C(C(C2C(OCC3(OC(C1C3O)CO)OC4OC(C(O)C(O)C4O)CO)=O)C5=CC(OC)=C(O)C=C5)C6=CC(OC)=C(O)C=C6</smiles> is Sucrose 1',4'-(4,4'-dihydroxy-3,3'-dimethoxy-b-truxinate). It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>[C@@]12([C@H](CCC=C1C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)O)O)O)C)OC([C@H](CC)C)=O)[H]</smiles> is A member of the class of hexahydronaphthalenes that is 1,2,6,7,8,8a-hexahydronaphthalene which is substituted by a (3R,5R)-6-carboxy-3,5-dihydroxyhexyl group at position 1, a methyl group at position 2, and a (2S)-2-methylbutanoyloxy group at position 8 (the 1S,2S,8S,8aR isomer). Lactonisation of the hydroxy-carboxylic acid chain at position 1 affords mevastatin. It has the role of EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It is a conjugate acid of mevinic acid anion.  It is also related to or classified as polyketide . It is also related to or classified as carboxylic ester . It is also related to or classified as hexahydronaphthalenes, 3-hydroxy carboxylic acid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)OCC(C)C)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-methylpropyl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C2C=C3C(=C(C2=C(C=C1O)O)O)C(=O)C4=C(C3=O)C=C(C=C4O)O</smiles> is a member of the class of tetracenequinones that is tetracene-5,12-dione in which the hydrogens at positions 1, 3, 8, 10, and 11 have been replaced by hydroxy groups. Isolated from Paecilomyces. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, a fungal metabolite and an intercalator.
The molecule <smiles>C[C@@H]1C[C@@H](N[C@H]1C(=O)O)N</smiles> is an aminopyrrolidine that is D-proline substituted by a amino group at position 5 and a methyl group at position 3. It is a pyrrolidinemonocarboxylic acid, an aminopyrrolidine, a D-proline derivative and a D-alpha-amino acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O</smiles> is A 6-oxo steroid that is 5beta-cholest-7-en-6-one substituted by hydroxy groups at positions 2, 3, 14, 22 and 25 respectively (the 2beta, 3beta, 22R stereoisomer). It is a steroid prohormone of the major insect moulting hormone 20-hydroxyecdysone. It has the role of prohormone.  It is also related to or classified as 3beta-sterol . It is also related to or classified as ecdysteroid, 2beta-hydroxy steroid, 14alpha-hydroxy steroid, 22-hydroxy steroid, 25-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is LSM-39887. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC[C@](C)(O)C=C</smiles> is A (6E)-nerolidol in which the hydroxy group at positon 3 adopts an S-configuration. It is also related to or classified as (6E)-nerolidol .
The molecule <smiles>CCCCCCCCC1=CC=C(C=C1)OCCO</smiles> is a poly(ether) macromolecule that is polyethylene glycol in which one of the terminal hydroxy groups has been converted to the corresponding p-octylphenyl ether. A nonionic, non-denaturing detergent, it is used for solubilising membrane proteins during isolation of membrane-protein complexes. n ~ 8. It has a role as a detergent. It is an aromatic ether, a poly(ethylene glycol) derivative and a hydroxypolyether. It derives from a 4-octylphenol.
The molecule <smiles>CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)[O-])O)C2=NC4=C1C=C(C=C4)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of SN-38 carboxylic acid, obtained from the deprotonation of the carboxy group. It is the major microspecies at pH 7.3. It is a conjugate base of a SN-38 carboxylic acid.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(O)=O</smiles> is A monohydroxybenzoic acid that is 4-hydroxybenzoic acid bearing an additional dimethylallyl substituent at position 3. It has the role of plant metabolite. It is a conjugate acid of 3-dimethylallyl-4-hydroxybenzoate. It is also related to or classified as monohydroxybenzoic acid.
The molecule <smiles>N[C@@H](CC1=CC(=O)C(=O)C=C1)C(O)=O</smiles> is an L-phenylalanine derivative in which the phenyl group of L-phenylalanine is replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 1,2-benzoquinones . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1CC[C@]34C2=CC[C@H](C3)C(=C)C4)(C)C(=O)O</smiles> is a tetracyclic diterpenoid with formula C20H28O2 which exhibits anti-inflammatory, antibacterial, antileishmanial and wound-healing properties. It has a role as an anti-inflammatory agent, an antibacterial agent, an antileishmanial agent, a plant metabolite and a vulnerary. It is a monocarboxylic acid, a tetracyclic diterpenoid and an ent-kaurane diterpenoid.
The molecule <smiles>O=C1C2=C(OC(=C1)[C@@](O)([C@H](O)CCC)C)C3=C(O)C4=C([C@@H](O)CCC4=O)C=C3C=C2CC(=O)O</smiles> is Shellmycin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(C[C@@H](C(=O)[O-])[NH3+])[C@H](C[NH3+])O</smiles> is an alpha-amino-acid cation arising from deprotonation of the carboxy group and protonation of both amino groups of erythro-5-hydroxy-L-lysine; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an erythro-5-hydroxy-L-lysine.
The molecule <smiles>C(C(=O)[O-])S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the dianion of sulfoacetic acid arising from deprotonation of carboxylic acid and sulfo groups. It is a monocarboxylic acid anion and an alkanesulfonate oxoanion. It is a conjugate base of a sulfoacetic acid.
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](COC(=O)CC(O)=O)[C@@H](OC(=O)CC(O)=O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@H]1O</smiles> is salvianin. Its functional parent is pelargonidin. It is a conjugate acid of salvianin(2-). It is also related to or classified as anthocyanin cation .
The molecule <smiles>COC1=CC(=CC(OC)=C1OC)C(O)=O</smiles> is A benzoic acid derivative carrying 3-, 4- and 5-methoxy substituents. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 3,4,5-trimethoxybenzoate. It is also related to or classified as benzoic acids, methoxybenzenes.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3CC3)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-heptadecenoic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z)-heptadecenoyl-CoA(4-).
The molecule <smiles>O=C1C=2O[C@]([C@@H]3CC[C@@](C=C3C2C(=O)C=4C1=C(O)C=C(O)C4)(OC)C)(CCC=C(C)C)C</smiles> is Methoxydebromomarinone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>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)CC3CC3</smiles> is N-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is a sterol 3-beta-D-glucoside that has epiandrosterone as the sterol component. It is a sterol 3-beta-D-glucoside, a monosaccharide derivative and a 17-oxo steroid. It derives from an epiandrosterone.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(OC(=O)/C=C/C5=CC(O)=C(O)C=C5)C=C4)COC6OC(C(O)C(O)C6O)C</smiles> is Menthoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@]3(C)[C@@H](O)C=C[C@@]21OC3=O</smiles> is A C19-gibberellin that is a pentacyclic diterpenoid responsible for promoting growth and elongation of cells in plants.  Initially identified in Gibberella fujikuroi,it differs from gibberellin A1 in the presence of a double bond between C-3 and C-4. It has the role of mouse metabolite. It has the role of plant metabolite. It is a conjugate acid of gibberellin A3(1-).  It is also related to or classified as lactone . It is also related to or classified as C19-gibberellin, organic heteropentacyclic compound, gibberellin monocarboxylic acid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3CCCCC3)N=N2)[C@H](C)CO</smiles> is 3-cyclohexyl-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O</smiles> is an aminoglycoside antibiotic that is (1S,3S)-3,5,12-trihydroxy-3-(1-hydroxyethyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue attached at position 1 via a glycosidic linkage.    It is also related to or classified as anthracycline . It is also related to or classified as aminoglycoside antibiotic, p-quinones, deoxy hexoside, monosaccharide derivative.
The molecule <smiles>CC(=O)N[C@@H](CCC=O)C(=O)O</smiles> is a glutamic semialdehyde that is L-glutamate 5-semialdehyde in which one of the hydrogens of the amino group has been replaced by an acetyl group. It is a member of acetamides and a glutamic semialdehyde. It derives from a L-glutamic 5-semialdehyde. It is a conjugate acid of a 2-acetamido-5-oxopentanoate.
The molecule <smiles>O=C(OCCCCCCCCC(C)C)C1=C(N)C=CC(=C1)O</smiles> is BU-4601 B. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(CCCCCCCCC)=O)[O-])[C@@H](O)[C@H]3O</smiles> is A fatty acyl-AMP(1-) obtained by deprotonation of the phosphate OH group of decanoyl-AMP; the major species at pH 7.3. It is also related to or classified as saturated fatty acyl-AMP(1-) . It is also related to or classified as medium-chain fatty acyl-AMP(1-) .
The molecule <smiles>CCC1=C(C(OC2=C1C=CC(=C2)OC(=O)C)(C)C)C3=CC=C(C=C3)OC</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2 and 2, an ethyl group at position 4 and a 4-methoxyphenyl group at position 3 respectively. It is a member of chromenes, a monomethoxybenzene and an acetate ester.
The molecule <smiles>O=C(O[C@@H]1[C@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2cccnc2)[C@H]1OC(=O)c1cccnc1)c1cccnc1</smiles> is myo-inositol hexanicotinate. Its functional parent is nicotinic acid. Its functional parent is myo-inositol. It is also related to or classified as inositol hexanicotinate .
The molecule <smiles>Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccccc1</smiles> is A dihydroxyflavanone in which the two hydroxy groups are located at positions 5 and 7. A natural product found in Piper sarmentosum and Cryptocarya chartacea. It has the role of antioxidant. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of vasodilator agent. It has the role of neuroprotective agent. It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as dihydroxyflavanone.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>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)CCC4=CC=CC=C4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-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 <smiles>C1=CC=C(C(=C1)C(=O)[O-])Cl</smiles> is a chlorobenzoate carrying the chloro group at position 2. It has a role as a plant metabolite. It is a chlorobenzoate and a 2-halobenzoate. It is a conjugate base of a 2-chlorobenzoic acid.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C2=CC(=O)C3=C(O2)C=C(C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a glycosyloxyflavone that is 3',5'-di-O-methyltricetin (tricin) in which the phenolic hydrogen at position 5 has been replaced by a beta-D-glucopyranosyl group. It has a role as a plant metabolite. It is a beta-D-glucoside, a dimethoxyflavone, a monosaccharide derivative, a polyphenol, a dihydroxyflavone and a glycosyloxyflavone. It derives from a 3',5'-di-O-methyltricetin.
The molecule <smiles>Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is the (S)-enantiomer of naringenin. It has the role of plant metabolite. It has the role of expectorant. It is a conjugate acid of (S)-naringenin(1-). It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as naringenin .
The molecule <smiles>O=C1OC(CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)=CC=C6)C(C5C(=C4C(OC(=O)C)CC3C2)OC)=O)C</smiles> is WS 79089C. It is also related to or classified as quinone . It is also related to or classified as tetracenes.