mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12C\C=C\C\C(C)=C\[C@@]3(C)C=C([C@@H](CC)C[C@]33OC(=O)C(C(=O)[C@@]1(CC)[C@]1([H])CC[C@H](C)[C@]([H])(O[C@H]4C[C@@H](O)[C@H](NC(=O)c5[nH]ccc5Cl)[C@@H](C)O4)[C@@]1([H])C=C2)=C3O)C(O)=O</smiles> is A carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antibacterial agent.    It is also related to or classified as amide . It is also related to or classified as organochlorine compound . It is also related to or classified as gamma-lactone .   It is also related to or classified as macrocycle . It is also related to or classified as carbohydrate-containing antibiotic, monocarboxylic acid, pyrroles, oxaspiro compound, cyclic ketone, trideoxyhexose derivative.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C=O</smiles> is a flavin carrying a formyl group at C-10. It is a flavin and an amide. It derives from a 7,8-dimethylisoalloxazine.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)ON5C(=O)CCC5=O)=c4cc3C(C)(C)c2c1</smiles> is ATTO 610-3. Its functional parent is ATTO 610-2. It is also related to or classified as pyrrolidinone.
The molecule <smiles>COc1c(O)ccc2c1cnc1c2ccc2cc3OCOc3cc12</smiles> is Decarine. It has the role of metabolite. It is also related to or classified as benzophenanthridine alkaloid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is an alpha-D-glucuronosyl diglyceride in which the acyl groups at the 1- and 2-positions are stearoyl (octadecanoyl) and palmitoyl (hexadecanoyl) respectively. It has a role as an antigen.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>[H][C@@]12C[C@@H](c3ccoc3)[C@]3(C)[C@@H](O)C(=O)[C@@]4([H])[C@@](C)([C@H](O)C[C@@]5([H])[C@@]6(C)[C@@H](OC[C@@]45[C@@H](O)[C@@H](OC(C)=O)[C@H]6OC(C)=O)OC(=O)C(C)C)[C@@]13O2</smiles> is A limonoid isolated from the ripe fruits of Melia azedarach. It has the role of plant metabolite.  It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as epoxide .  It is also related to or classified as acetate ester . It is also related to or classified as furans, triol, limonoid, organic heterohexacyclic compound.
The molecule <smiles>O[Te](=O)[O-]</smiles> is a monovalent inorganic anion obtained by removal of a proton from H2TeO3 It is a tellurium oxoanion and a monovalent inorganic anion. It is a conjugate base of a tellurous acid. It is a conjugate acid of a tellurite.
The molecule <smiles>[H][C@]1(C[C@H](O)C(=C1C)[C@@]1(C)[C@H](CC(=O)OC)[C@@]2(C)[C@H](C[C@@H](OC(C)=O)[C@@]3(C)CO[C@@]([H])([C@H]1OC(=O)C(\C)=C\C)[C@]23[H])OC(C)=O)c1ccoc1</smiles> is A tricyclic triterpenoid that is isolated from Melia azedarach and exhibits anticancer activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is tiglic acid.  It is also related to or classified as methyl ester . It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as enoate ester . It is also related to or classified as furans, cyclic ether, tricyclic triterpenoid.
The molecule <smiles>CC(=O)CCC(N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of 2-amino-5-oxohexanoic acid. Its functional parent is hexanoate. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>O.O.[O-][W](=O)(=O)[O-].[Na+].[Na+]</smiles> is a hydrate that is the dihydrate form of sodium tungstate. Combines with hydrogen peroxide for the oxidation of secondary amines to nitrones It has a role as a reagent. It contains a sodium tungstate.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1</smiles> is ATTO 635-7. Its functional parent is ATTO 635-2. It is also related to or classified as thiabicycloalkane.
The molecule <smiles>[H][C@@]12Cc3c([nH]c4cccc(c34)[C@@]1([H])C[C@@H](C)CN2C)C(C)(C)C=C</smiles> is an  ergot alkaloid that is ergoline substituted by a 2-methylbut-3-en-2-yl group at position 2 and methyl groups at positions 6 and 8 (the 8beta stereoisomer). It is isolated from an endophytic fungus, Aspergillus fumigatus, and exhibits potent cytotoxicity against human leukemia cells (K562). It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. Its functional parent is fumigaclavine C. It is also related to or classified as ergot alkaloid.
The molecule <smiles>CN1C(=C(C(=N1)C2=CC(=C(C=C2F)Cl)OCC(=O)O)Cl)OC(F)F</smiles> is a monocarboxylic acid that is 2-chloro-4-fluorophenylacetic acid in which the phenyl group is substituted at position 5 by a 4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl group. A protoporphyrinogen oxidase inhibitor, it is used (usually as the corresponding ethyl ester proherbicide, pyraflufen-ethyl) for the control of broad-leaved weeds and grasses in a variety of crops. It has a role as an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor, a herbicide and an agrochemical. It is a member of monofluorobenzenes, a member of pyrazoles, a member of monochlorobenzenes, a biaryl, an aromatic ether and a monocarboxylic acid.
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)C(=O)C3=CC=CC=C3F)C</smiles> is N-[(4S,7R,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4S,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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])[C@@H](O)C[C@@]21C)[C@@](C)(O)C(O)C[C@H](O)C(C)=C</smiles> is A tetracyclic triterpenoid that is dammarane with an exocyclic double bond at C-25 and substituent hydroxy groups at positions 3, 6, 12, 20, 22 and 24 (the  3beta,6alpha,12beta,24S stereoisomer). It is isolated from the leaves of Panax ginseng and exhibits cytotoxicity in the human hepatoma cell line, HepG2. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as tertiary alcohol .  It is also related to or classified as hexol . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>CCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is a C5-acylcarnitine having 2-methylbutyryl as the acyl substituent. It has a role as a human metabolite. It derives from a 2-methylbutyric acid.
The molecule <smiles>C[C@@]1(CO)Oc2ccc(O)cc2C=C1</smiles> is A chromenol that is 2H-chromen-6-ol substituted at position 2 by a hydroxymethyl and a methyl group ( the 2R stereoisomer). Isolated from the mycelial culture broth of Daedalea dickinsii, it exhibits tyrosinase inhibitory and radical scavenging activities. It has the role of metabolite. It has the role of radical scavenger. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It is also related to or classified as primary alcohol . It is also related to or classified as chromenol.
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)OP(=O)([O-])OC[C@@H](CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and diphosphate functions of 4-O-[(2R)-1-glycerylphosphonato]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of a 4-O-[(2R)-1-glycerylphosphono]-N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-alpha-D-glucosaminyl undecaprenyl diphosphate.
The molecule <smiles>CCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C</smiles> is 1-[(4R,7R,8S)-5-ethyl-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C=C(C=C(C1)O)CCCCC(O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)=O)O</smiles> is 5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide. Its functional parent is 5-(3,4-dihydroxyphenyl)pentanoic acid. Its functional parent is beta-D-glucuronic acid. It is also related to or classified as catechols .
The molecule <smiles>CO[C@@H]1CC(=O)Nc2cc(O)cc(CC\C=C(C)/[C@H](O)[C@@H](C)[C@H](C\C=C\C=C\C=C\1)OC(=O)C1(CC1)NC(=O)C1=CCCCC1)c2O</smiles> is A 21-membered macrocyclic lactam which contains three conjugated double bonds as part of the ring system. It acts as an apoptosis inducer in human leukemia HL-60 cells and is isolated from  Streptomyces sp. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as hydroquinones . 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 secondary alcohol .  It is also related to or classified as macrocycle . It is also related to or classified as cyclopropanecarboxylate ester.
The molecule <smiles>C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCCNC(C1=CC=C(C(=C1)O)O)=O)(CC(=O)NCCCC[NH2+]CCC[NH3+])O</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O)C(=O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O</smiles> is a trisaccharide consisting of D-glucuronic acid, alpha-D-xylosyl and D-glucuronic acid residues joined in sequence by (1->3)-linkages. A repeating unit in glycoprotein DAG1 It is a carbohydrate acid and a trisaccharide.
The molecule <smiles>[H][C@@]12C[C@H](C)C[C@H](C(O)=O)[C@@]1([H])[C@](C)(C(=O)CCO)C([C@H](C)CCCC)=C(O)C2=O</smiles> is A monocarboxylic acid that is 3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid substituted by a (2R)-hexan-2-yl at position 7, a hydroxy group at position 6 and a 3-hydroxypropanoyl group at position 8. It is a fungal metabolite produced by Cytospora with HIV-1 integrase inhibitory activity. It has the role of metabolite. It has the role of HIV-1 integrase inhibitor.  It is also related to or classified as primary alcohol . It is also related to or classified as enol . It is also related to or classified as hexahydronaphthalenes, dioxo monocarboxylic acid, cyclic ketone, beta-hydroxy ketone.
The molecule <smiles>CC=C</smiles> is an alkene that is propane with a double bond at position 1. It has a role as a refrigerant and a xenobiotic. It is an alkene and a gas molecular entity.
The molecule <smiles>Cc1cc(O)cc(O)c1</smiles> is A 5-alkylresorcinol in which the alkyl group is specified as methyl. It has the role of Aspergillus metabolite. It is also related to or classified as 5-alkylresorcinol . It is also related to or classified as dihydroxytoluene.
The molecule <smiles>CCCCCc1cc(OC(=O)c2c(O)cc(OC(=O)c3c(O)cc(O)cc3CCC)cc2CCC)cc(O)c1C(O)=O</smiles> is A benzoate ester obtained by the formal condensation of the carboxy group of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the 4-hydroxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has the role of antiviral agent. It has the role of metabolite. It has the role of protease inhibitor. Its functional parent is olivetolic acid. It is also related to or classified as monohydroxybenzoic acid, resorcinols, benzoate ester.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC1=C2C(=CC=C1)C(=CN2)C[C@@H](C(=O)O)N)C</smiles> is an L-tryptophan derivative that is the 7-(3,3-dimethylallyl) derivative of L-tryptophan. It is a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a 7-(3-methylbut-2-enyl)-L-tryptophan zwitterion.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CC3</smiles> is N-[(4S,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-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>CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)Oc2cc(O)c(C(O)=O)c(CCC)c2)c(CCC)c1</smiles> is A benzoate ester obtained by the formal condensation of the hydroxy group at position 4 of 4-[(2,4-dihydroxy-6-propylbenzoyl)oxy]-2-hydroxy-6-propylbenzoic acid with the carboxy group of 2,4-dihydroxy-6-pentylbenzoic acid (olivetolic acid). It is isolated from the endophytic fungi Cytonaema and acts as an inhibitor of human cytomegalovirus (hCMV) protease. It has the role of antiviral agent. It has the role of metabolite. It has the role of protease inhibitor. Its functional parent is olivetolic acid. It is also related to or classified as monohydroxybenzoic acid, resorcinols, benzoate ester.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)NO</smiles> is the dipeptide obtained by coupling N-benzyloxycarbonyl-L-tyrosine with the hydroxamic acid derivative of L-leucine. It is an inhibitor of the metallo-protease enzyme, pseudolysin (EC 3.4.24.36). It has the role of EC 3.4.24.* (metalloendopeptidase) inhibitor. It is also related to or classified as dipeptide .
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@@H](C[N+](C)(C)C)O)O</smiles> is a 3-hydroxyacyl-CoA where the S-acyl group is specified as (S)-carnitinyl. It is a 3-hydroxy fatty acyl-CoA and an ammonium betaine. It is a conjugate acid of a (S)-carnitinyl-CoA(3-).
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is N-[(4S,7S,8S)-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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO[C@@H](\C=C\c1csc(n1)-c1csc(n1)C(C)C)[C@@H](C)C(\OC)=C/C(=O)OC</smiles> is an  organonitrogen heterocyclic antibiotic that is 2,4'-bi-1,3-thiazole substituted by an isopropyl group at position 2' and a 3,5,7-trimethoxy-4-methyl-7-oxohepta-1,5-dien-1-yl group at position 4 (the 2E,4R,5S,6E stereoisomer). It is isolated from the culture broth of myxobacterium, Cystobacter fuscus, and exhibits antifungal and cytotoxic activity. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of bacterial metabolite. It is also related to or classified as methyl ester .   It is also related to or classified as enol ether . It is also related to or classified as enoate ester . It is also related to or classified as organonitrogen heterocyclic antibiotic, 1,3-thiazoles, biaryl.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-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>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OC(CO)CO)OO2)O</smiles> is a 2-monoglyceride obtained by formal condensation of the carboxy group of prostaglandin H2 with the 2-hydroxy group of glycerol. It has a role as a human metabolite. It is a 2-monoglyceride, an olefinic compound, an organic peroxide, a prostaglandins H, a secondary alcohol and a bridged compound. It derives from a prostaglandin H2.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(4S,7S,8R)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC\C=C\CCCCCCCC(=O)OC(CNC(=O)C(\C)=C\C)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> is an alkaloid ester obtained by formal condensation of the hydroxy group of cystodytin E with the carboxy group of elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is elaidic acid. Its functional parent is cystodytin E. Its functional parent is tiglic acid. It is also related to or classified as secondary carboxamide .   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 organic heterotetracyclic compound, alkaloid ester.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)OC(=O)C</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent, an antimicrobial agent and a plant metabolite. It is a pentacyclic triterpenoid, an acetate ester and a triol.
The molecule <smiles>CCCCCCCC\C=C\CCCCCCCC(=O)OC(CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> is an  alkaloid ester obtained by formal condensation of cystodytin D with elaidic acid. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is elaidic acid. Its functional parent is 3-methylbut-2-enoic acid. Its functional parent is cystodytin D. It is also related to or classified as secondary carboxamide .   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 organic heterotetracyclic compound, alkaloid ester.
The molecule <smiles>CCCCCC(=O)/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)[O-])O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 15-ketoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 15-ketoprostaglandin F1alpha.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(=O)NCCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)=c4cc3C(C)(C)c2c1</smiles> is ATTO 610-7. Its functional parent is ATTO 610-2. It is also related to or classified as thiabicycloalkane.
The molecule <smiles>COC(CNC(=O)C(\C)=C\C)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is tiglic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as alkaloid . It is also related to or classified as ether .  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 organic heterotetracyclic compound.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5</smiles> is N-[(4R,7R,8S)-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]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(CNC(=O)C=C(C)C)C1=CC(=O)c2nccc3c4ccccc4nc1c23</smiles> is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is 3-methylbut-2-enoic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as alkaloid . It is also related to or classified as ether .  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 organic heterotetracyclic compound.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2C#N)C(=O)CC3=CC=CC=C3)CO</smiles> is (2R,3R,4R)-4-(hydroxymethyl)-3-[4-(3-methoxyprop-1-ynyl)phenyl]-1-(1-oxo-2-phenylethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC2=C(C=C1O)OC(=O)C3=C2C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O</smiles> is a member of the class of benzochromenones that is urolithin A in which the phenolic hydrogen at position 8 has been replaced by a beta-D-glucuronosyl group. It has a role as a human urinary metabolite. It is a beta-D-glucosiduronic acid, a benzochromenone, a monosaccharide derivative and a member of phenols.