mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12N3CC[C@]11C(Nc4cc(OC)c(O)cc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is an indole alkaloid that is tabersonine substituted by hydroxy group at position 10 and a methoxy group at position 11. Isolated from Tabernaemontana corymbosa and Hazunta modesta, it exhibits cytotoxicity against human KB cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is tabersonine. It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, organic heteropentacyclic compound, alkaloid ester, indole alkaloid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=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 (10Z,13Z,16Z)-docosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (10Z,13Z,16Z)-docosatrienoyl-CoA(4-).
The molecule <smiles>CC1(C)Oc2ccc3c(\C=C4/NC(=O)CNC4=O)c([nH]c3c2C=C1)C(C)(C)C=C</smiles> is Talathermophilins A. It has the role of metabolite. It is also related to or classified as 1-benzopyran.
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)CNC</smiles> is N-[(3S,9S,10S)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/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)-pentadecenoic 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)-pentadecenoyl-CoA(4-).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3R,9S,10S)-16-(dimethylamino)-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-9-yl]methyl-methylamino]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCO)C/C=C/C(=O)O</smiles> is an omega-hydroxy fatty acid that is trans-2-heptenoic acid in which one of the hydrogens of the terminal methyl group is replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a medium-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1(CC2N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)C\C(C)=C\[C@H](C)C[C@H](C)OC(=O)C[C@@H](NC2=O)c2ccc(O)cc2)OC(=O)Nc2ccccc12</smiles> is A cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of actin polymerisation inhibitor. It is also related to or classified as ether . It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CC=CC=N4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H+].C(CCN)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)N.[Br-]</smiles> is a compound comprising six covalently linked L-lysine residues ionically bound to hydrogen bromide. It is a hydrobromide and a poly(amide) macromolecule.
The molecule <smiles>O=C1CNC(=O)[C@H](Cc2c[nH]c3ccccc23)N1</smiles> is Cyclo(glycyltryptophyl). It has the role of metabolite. It is also related to or classified as indoles.
The molecule <smiles>C1CCC2(CC1)OCC(O2)CN=C(N)N</smiles> is a spiroketal resulting from the formal condensation of the keto group of cyclohexanone with the hydroxy groups of 1-(2,3-dihydroxypropyl)guanidine. A postganglionic adrenergic blocking agent formerly used (generally as the sulfate salt) for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an antihypertensive agent and an adrenergic antagonist. It is a member of guanidines and a spiroketal. It is a conjugate base of a guanadrel(1+).
The molecule <smiles>CC1=C(C(=O)C[C@@H]1OC)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C</smiles> is a sesquiterpene lactone that is isosecotanapartholide in which the hydroxy group at position 3 is replaced by a methoxy group. Isolated from Artemisia iwayomogi and Tanacetum cilicicum, it acts as an inhibitor of nitric oxide synthase. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a butan-4-olide, an enone, a methyl ketone, a sesquiterpene lactone and an ether.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCCN)NC(=O)CCCCC)O</smiles> is an N-acylsphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexanoyl. It derives from a hexanoic acid. It is a tautomer of a N-hexanoylsphingosine-1-phosphoethanolamine zwitterion.
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</smiles> is 2-methoxy-N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-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[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(=O)c2ccccc2N)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1</smiles> is A cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of actin polymerisation inhibitor. It is also related to or classified as cyclodepsipeptide .  It is also related to or classified as macrocycle . It is also related to or classified as substituted aniline.
The molecule <smiles>C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a cholestanoid that consists of 3-oxocholest-4-ene bearing a hydroxy substituent at position 26. It is a 26-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It derives from a cholest-4-en-3-one.
The molecule <smiles>CC(C)(C=C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)CNC1=O</smiles> is Talathermophilin E. It has the role of metabolite. It is also related to or classified as indoles.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. 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=C1Cl)Cl)C(=O)NN=C(CN2C=NC=N2)N</smiles> is N-[[1-amino-2-(1,2,4-triazol-1-yl)ethylidene]amino]-2,4-dichlorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
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)Cl)[C@@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3R,9S,10S)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NS(=O)(=O)C1=CC=C(C=C1)N</smiles> is a sulfonamide that is sulfanilamide acylated on the sulfonamide nitrogen. It has a role as an antimicrobial agent, an antiinfective agent, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor and an antibacterial drug. It is a substituted aniline and a N-sulfonylcarboxamide. It derives from a sulfanilamide. It is a conjugate acid of a sulfacetamide(1-).
The molecule <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)C(C(O)c2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1</smiles> is A cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of actin polymerisation inhibitor. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as secondary alcohol . It is also related to or classified as organobromine compound . It is also related to or classified as macrocycle .
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO</smiles> is an amino pentasaccharide that is 2-acetamido-2-deoxyglucopyranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by 2-O-(alpha-L-fucopyranosyl)-beta-D-galactopyranosyl and 2-acetamido-2-deoxy-4-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups, respectively. It is also related to or classified as acetamides, amino pentasaccharide.
The molecule <smiles>C1=CC(=C(C(=C1)O)O)C2=CC=C(C=C2)Cl</smiles> is a member of the class of hydroxybiphenyls that is catechol in which the hydrogen at position 3 is replaced by a p-chlorophenyl group. It is a diol, a member of catechols, a member of monochlorobenzenes and a member of hydroxybiphenyls. It derives from a biphenyl-2,3-diol and a 4-chlorobiphenyl.
The molecule <smiles>C[C@@H]1NC(=O)[C@H](Cc2c([nH]c3c4C=CC(C)(C)Oc4ccc23)C(C)(C)C=C)NC1=O</smiles> is Talathermophilin D. It has the role of metabolite. It is also related to or classified as 1-benzopyran.
The molecule <smiles>[B-]1(N2C(=CC=C2/C=C/C3=CC=C(C=C3)OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C=C5[N+]1=C(C=C5)C6=CC=CS6)(F)F</smiles> is a pyrrolidinone and a BODIPY dye. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
The molecule <smiles>COC(=O)/C=C/C(=O)NCC(C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N</smiles> is a dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-phenylalanine joined by peptide linkages. It has a role as a metabolite. It is a dicarboxylic acid monoester, a dipeptide and a methyl ester. It derives from a L-phenylalanine and a 3-aminoalanine.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is N-[(4S,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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@@H](C)\C=C(C)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1</smiles> is A cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has the role of antineoplastic agent. It has the role of actin polymerisation inhibitor. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as organobromine compound . It is also related to or classified as macrocycle .
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]</smiles> is dianion of 10-formyldihydrofolic acid arising from deprotonation of both carboxylic acid functions. It is a dicarboxylic acid dianion and a member of dihydrofolates. It is a conjugate base of a 10-formyldihydrofolic acid.
The molecule <smiles>CC1(C)Oc2ccc3c(C[C@@H]4NC(=O)CNC4=O)c([nH]c3c2C=C1)C(C)(C)C=C</smiles> is Talathermophilin C. It has the role of metabolite. It is also related to or classified as 1-benzopyran.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10S)-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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9R,10S)-9-[[benzoyl(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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide that is sulfanilamide substituted at the sulfonamide nitrogen by a 4-carboxyphenyl group. It has a role as an allergen. It is a sulfonamide and a member of benzoic acids. It derives from a sulfanilamide.
The molecule <smiles>C[C@@H]([C@](C=O)([C@H](C=O)O[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)NC)O)O</smiles> is an amino disaccharide that is a 2-deoxy-2-(methylamino)-alpha-L-glucopyranose ring joined to a L-lyxose with a formyl substituent at position 3. It has a role as a metabolite.
The molecule <smiles>C[C@H]1C[C@@H](C)\C=C(C)\CCC(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1</smiles> is A cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has the role of antineoplastic agent. It has the role of actin polymerisation inhibitor. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as organobromine compound . It is also related to or classified as macrocycle .
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N</smiles> is an aminopyrimidine antibiotic whose structure consists of pyrimidine 2,4-diamine and 1,2,3-trimethoxybenzene moieties linked by a methylene bridge. It has a role as an EC 1.5.1.3 (dihydrofolate reductase) inhibitor, a xenobiotic, an environmental contaminant, a drug allergen, an antibacterial drug and a diuretic. It is a member of methoxybenzenes and an aminopyrimidine.
The molecule <smiles>COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@](C)(CCC(O)=O)C(=CC[C@]13C)C(C)=C)C(=O)[C@](C)(O)C2=O</smiles> is A meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has the role of cysteine protease inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as methyl ester .      It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclic terpene ketone, dicarboxylic acid monoester, carbotricyclic compound, meroterpenoid, beta-diketone.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=N4</smiles> is 1-(2,5-difluorophenyl)-3-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyridinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C(\\C)/C(=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 tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of a 2-methylcrotonoyl-CoA.
The molecule <smiles>C[C@H]([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)O</smiles> is a pyrrolizine alkaloid that is jacoline in which the 5-methyl group has been replaced by methylene. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, a pyrrolizine alkaloid, a tertiary amino compound and a triol. It derives from a senecionine.
The molecule <smiles>C[C@H]1C[C@@H](C)\C=C(CO)\C[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1</smiles> is A cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of actin polymerisation inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as cyclodepsipeptide . It is also related to or classified as organobromine compound . It is also related to or classified as macrocycle .
The molecule <smiles>C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC5=CNC6=CC=CC=C65)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC7=CN=CN7)N)O</smiles> is a 29-amino acid peptide hormone consisting of His, Ser, Gln, Gly, Thr, Phe, Thr, Ser, Asp, Tyr, Ser, Lys, Tyr, Leu, Asp, Ser, Arg, Arg, Ala, Gln, Asp, Phe, Val, Gln, Trp, Leu, Met, Asn and Thr residues joined in sequence.
The molecule <smiles>[H][C@@]12C[C@]3(C)C(=C)[C@@](C(=O)OC)(C(=O)[C@@](C)(O)C3=O)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CCC(=O)OC1(C)C</smiles> is A  meroterpenoid found in Penicillium rubrum and Penicillium species. It has been found to exhibit inhibitory activity against the production of interleukin 1-beta from induced inflammasomes. It has the role of metabolite. It has the role of cysteine protease inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone .     It is also related to or classified as tertiary alcohol . It is also related to or classified as carboxylic ester . It is also related to or classified as cyclic terpene ketone, terpene lactone, organic heterotetracyclic compound, meroterpenoid.
The molecule <smiles>O=C(N)CCCCCCCCCC/C=C\CCCCC</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of (12Z)-octadecenoic acid with ammonia. It is also related to or classified as primary fatty amide .
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-[(3S,9S,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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)CN(C)CC3=CC=NC=C3</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)O</smiles> is an organophosphate oxoanion obtained by removing two protons from the phosphate group of arbutin 6-phosphate. It is a conjugate base of an arbutin 6-phosphate.
The molecule <smiles>C[C@H]1C[C@@H](C)\C=C(C)\C(O)[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2c(Br)[nH]c3ccccc23)C(=O)N[C@H](CC(=O)O1)c1ccc(O)cc1</smiles> is A cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of actin polymerisation inhibitor. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as secondary alcohol . It is also related to or classified as organobromine compound . It is also related to or classified as macrocycle .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)[O-])O)O)O)O</smiles> is a flavonoid oxoanion that is the conjugate base of myricitrin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a myricitrin.
The molecule <smiles>COC(=O)[C@@]12C(=C)[C@@](C)(C[C@H]3[C@]4(C)CCC(=O)OC(C)(C)C4=CC[C@]13C)C(=O)[C@](C)(O)C2=O</smiles> is A meroterpenoid found in Penicillium rubrum and has been shown to exhibit inhibitory activity against caspase-1. It has the role of cysteine protease inhibitor. It has the role of Penicillium metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as methyl ester .       It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclic terpene ketone, terpene lactone, organic heterotetracyclic compound, epsilon-lactone, meroterpenoid, beta-diketone.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CC=CC=N4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.