mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3</smiles> is a ring assembly consisting of benzimidazole substituted at position 2 by a 2-furyl group. A fungicide used as a seed treatment to control Fusarium spp. in cereals. It has a role as an antifungal agrochemical. It is a member of benzimidazoles, a member of furans and a benzimidazole fungicide.
The molecule <smiles>[H][C@]12O[C@@]1([H])[C@]1(C)C3=CC(=O)O[C@H](C(C)C)[C@]33O[C@@H]3[C@@]3([H])OC(=O)[C@@](C)([C@H]2O)[C@@]13[H]</smiles> is A  diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has the role of metabolite. It has the role of AP-1 antagonist. It is also related to or classified as delta-lactone . It is also related to or classified as epoxide . It is also related to or classified as gamma-lactone . It is also related to or classified as diterpene lactone, organic heterohexacyclic compound.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a dipeptide formed from L-lysine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-lysine and a L-tyrosine.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> is A C-glycosyl compound that is luteolin substituted by beta-D-glucopyranosyl moieties at positions 6 and 8 respectively. Its functional parent is luteolin.  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as C-glycosyl compound.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@H](CO2)C)C(=O)C)C)OC)C</smiles> is N-[(5S,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is a UDP-N-acetyl-D-muramate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of an UDP-N-acetyl-alpha-D-muramate(3-).
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C</smiles> is a steroid sulfate that is cholesterol substituted by a sulfoxy group at position 3. It has a role as a human metabolite. It derives from a cholesterol. It is a conjugate acid of a cholesterol sulfate(1-).
The molecule <smiles>[H][C@]12O[C@@]1([H])[C@]1(C)C3=CC(=O)O[C@H](C=C)[C@]33O[C@@H]3[C@@]3([H])OC(=O)[C@@](C)([C@H]2O)[C@@]13[H]</smiles> is A diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has the role of metabolite. It has the role of AP-1 antagonist. It is also related to or classified as delta-lactone . It is also related to or classified as epoxide . It is also related to or classified as gamma-lactone . It is also related to or classified as diterpene lactone, organic heterohexacyclic compound.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A disaccharide consisting of beta-D-galactose linked via a (1->4)-glycosidic bond to N-acetyl-D-glucosamine. It is also related to or classified as glucosamine oligosaccharide, lactosamines.
The molecule <smiles>CC1=C(C(=NO1)C2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)N</smiles> is a member of the class of isoxazoles that is isoxazole which is substituted at positions 3, 4 and 5 by phenyl, p-sulfamoylphenyl and methyl groups, respectively. A selective cyclooxygenase 2-inhibitor, it used as a nonsteroidal anti-inflammatory drug (NSAID) for the treatment of arthritis from 2001 until 2005, when it was withdrawn following concerns of an associated increased risk of heart attack and stroke. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, a non-narcotic analgesic, an antirheumatic drug and an antipyretic. It is a member of isoxazoles and a sulfonamide.
The molecule <smiles>COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> is A  quassinoid isolated from Brucea javanica and Brucea sumatrana and has been shown to exhibit antimalarial activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antimalarial. It is also related to or classified as delta-lactone . It is also related to or classified as methyl ester .  It is also related to or classified as enol .   It is also related to or classified as enone . It is also related to or classified as tetrol, cyclic ether, organic heteropentacyclic compound, quassinoid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-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>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C</smiles> is the ergosterol analogue of a sterol 3-beta-D-glucoside. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It is a sterol 3-beta-D-glucoside and a monosaccharide derivative. It derives from an ergosterol.
The molecule <smiles>CC(C)CC(C)C(C)C</smiles> is an alkane that is hexane substituted by a methyl group at positions 2,3 and 5. It has a role as a human metabolite. It is an alkane and a volatile organic compound. It derives from a hydride of a hexane.
The molecule <smiles>[H][C@@]12OC(=O)[C@@]3(C)CCC[C@](C)(C4=CC(=O)O[C@H](C(C)C)C4=C1)[C@@]23[H]</smiles> is A diterpene lactone isolated from Podocarpus latifolius and has been shown to exhibit inhibitory activity against activator protein 1 (AP-1). It has the role of metabolite. It has the role of AP-1 antagonist. It is also related to or classified as delta-lactone . It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotetracyclic compound, diterpene lactone.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O)NC(=O)C)O)O)O)O</smiles> is a branched tetrasaccharide consisting of an alpha-L-Rha-(1->3)-alpha-L-Rha-(1->3)-beta-D-GlcNAc trisaccharide chain, to the central rhamnose residue is also linked alpha(1->4) a D-glucose residue. Derived from the Shigella liposaccharide O-antigen, it has antigenic properties. It has a role as an antigen.
The molecule <smiles>COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)C=C(O)C(=O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> is A quassinoid isolated from Brucea antidysenterica and has been shown to exhibit in vitro cytotoxicity towards several human tumour cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as delta-lactone . It is also related to or classified as methyl ester .   It is also related to or classified as enol .   It is also related to or classified as enoate ester . It is also related to or classified as pentacyclic triterpenoid, triol, cyclic ether, organic heteropentacyclic compound, quassinoid.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=O)/C)/C</smiles> is an apo carotenoid C35 terpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'-position. It is an enal and an apo carotenoid C35 terpenoid.
The molecule <smiles>O1[C@H](C(O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H]1OC=3C(=O)C=4C(OC3C5=CC=C(O)C=C5)=CC(O[C@@H]6OC([C@H](O)C(O)[C@@H]6O)C)=CC4O)CO</smiles> is Kaempferol 3-(2''-(E)-p-coumaroyl-alpha-L-arabinofuranoside)-7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CN1/C(=C\\C2=CC=CC=C2)/C(=O)NC3=CC=CC=C3C1=O</smiles> is a 1,4-benzodiazepinone that is 3,4-dihydro-1,4-benzodiazepine-2,5-dione substituted at position 4 by a methyl group and at position 3 by a benzylidene group.
The molecule <smiles>[H][C@@]12CCc3c(ccc(O)c3[C@@]1(C)CCC[C@]2(C)C(O)=O)C(C)C</smiles> is an  abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a hydroxy group at position 11, a propan-2-yl group at position 14 and a carboxy group at position 16. It has been isolated from  Podocarpus latifolius. It has the role of metabolite.  It is also related to or classified as phenols . It is also related to or classified as monocarboxylic acid, abietane diterpenoid.
The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H]([C@@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose.
The molecule <smiles>[O-]Cl(=O)(=O)=O.CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> is nile blue perchlorate. It has the role of fluorochrome. It is also related to or classified as organic perchlorate salt.
The molecule <smiles>[H][C@@]1(CCCO1)C1=C(N2C(=O)C(C(C)O)[C@@]2([H])S1)C([O-])=O</smiles> is faropenem(1-).  It is also related to or classified as penems . It is also related to or classified as oxolanes.
The molecule <smiles>COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O[C@@H]3C[C@H]1[C@H](C)CC(=O)[C@@H](O)[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O</smiles> is A quassinoid that is the dihydro derivative of bruceanol D. Isolated from Brucea antidysenterica, it exhibits in vitro cytotoxicity towards several human tumour cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as delta-lactone . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as methyl ester .     It is also related to or classified as enoate ester . It is also related to or classified as pentacyclic triterpenoid, triol, cyclic ether, organic heteropentacyclic compound, quassinoid.
The molecule <smiles>CC(=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 acyl-CoA(4-) that is the tetraanion of acetyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an acetyl-CoA.
The molecule <smiles>[H][C@@]12CCc3c(ccc(O)c3[C@@]1(C)CCC[C@]2(C)C=O)C(C)C</smiles> is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14, a hydroxy group at position 11 and a formyl group at position 16. It is isolated from Podocarpus latifolius. It has the role of metabolite. It is also related to or classified as aldehyde . It is also related to or classified as phenols . It is also related to or classified as abietane diterpenoid.
The molecule <smiles>CCNCC.CCN(CC)/[N+](=N/O)/[O-]</smiles> is an organoammonium salt that is the diethylammonium salt of 1,1-diethyl-2-hydroxy-3-oxotriazane. It has a role as a nitric oxide donor. It contains a NONOate(1-).
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=NC=C3</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)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>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(OC[C@@]13[C@@]4([H])[C@@H](OC(=O)\C=C(/C)C(C)C)C(=O)O2)C(=O)OC</smiles> is A quassinoid natural product found in Brucea antidysenterica consisting of a heteropentacyclic skeleton containing a delta-lactone moiety which is substituted at the alpha-carbon by a (2E)-3,4-dimethylpent-2-enoyloxy group. It shows significant in vitro cytotoxicity towards several human tumour cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as delta-lactone . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as methyl ester .     It is also related to or classified as enone . It is also related to or classified as enoate ester . It is also related to or classified as pentacyclic triterpenoid, triol, cyclic ether, organic heteropentacyclic compound, quassinoid.
The molecule <smiles>[O-]Cl(=O)(=O)=O.Nc1ccc2cc3ccc(N)cc3[n+](CCCC(=O)ON3C(=O)CCC3=O)c2c1</smiles> is ATTO 465-3. Its functional parent is ATTO 465-2. It is also related to or classified as pyrrolidinone.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@H](C(=O)O)N)NC=O</smiles> is a formamide that is the D-enantiomer of N-formylkynurenine. It is a D-alpha-amino acid and a member of formamides. It is a tautomer of a N-formyl-D-kynurenine zwitterion.
The molecule <smiles>C=12C=CC(=CC1OC=3C(=N2)C4=C(C(C3)=O)C=CC=C4)N(CC)CC</smiles> is an organic heterotetracyclic compound that is 5H-benzo[a]phenoxazin-5-one substituted at position 9 by a diethylamino group. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as aromatic amine, organic heterotetracyclic compound, cyclic ketone, tertiary amino compound.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)[O-])(C)CC(=O)[O-])C)CC(=O)[O-])(C)CCC(=O)[O-])/C)CCC(=O)[O-])(C)C)CCC(=O)[O-])(C)CC(=O)[O-].[Co+2]</smiles> is hexaanion of cob(II)yrinic acid arising from global deprotonation of the carboxy groups. It is a conjugate base of a cob(II)yrinic acid.
The molecule <smiles>[H][C@@]12CCc3c(ccc4OC[C@@]1(CCCC2(C)C)c34)C(C)C</smiles> is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a propan-2-yl group at position 14 at an epoxy group across positions 11 and 17. It is isolated from Podocarpus latifolius. It has the role of metabolite. It is also related to or classified as abietane diterpenoid, cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>C(CO)[C@H](C(=O)[O-])[NH3+]</smiles> is a D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-homoserine; major species at pH 7.3. It is a tautomer of a D-homoserine.
The molecule <smiles>CC1=C2Cc3cc(ccc3O)C(=O)O[C@@H](CC[C@](C)(O)[C@H](Br)CC[C@]2(C)[C@@H](Br)CC1)C(C)(C)Br</smiles> is A diterpenoid that is a macrolide isolated from the Fijian red alga Callophycus serratus. It has been found to exhibit moderate cytotoxicity against several human tumour cell lines via specific apotopic cell death. It also displays anti-HIV, antibacterial, antifungal and antimalarial activity. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of antimalarial. It has the role of anti-HIV agent. It is also related to or classified as diterpenoid . It is also related to or classified as macrolide . It is also related to or classified as tertiary alcohol . It is also related to or classified as phenols . It is also related to or classified as organobromine compound .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCC</smiles> is an L-cysteine thioether that is L-cysteine in which the hydrogen of the thiol group is substituted by a 2,3-bis(palmitoyloxy)propyl group. It has a role as a Toll-like receptor 2 agonist and a Mycoplasma genitalium metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>C1[C@H]([C@@H]([C@@H](C=C1C(=O)[O-])O)O)OC(=O)/C=C/C2=CC=C(C=C2)O</smiles> is the conjugate base of 4-coumaroylshikimic acid; major species at pH 7.3. It is a conjugate base of a 4-coumaroylshikimic acid.
The molecule <smiles>C[C@H]1Oc2cccc(O)c2C(=O)[C@@H]1O</smiles> is A   chromanone  that is 2,3-dihydro-4H-chromen-4-one substituted by hydroxy groups at positions 3 and 5 and a methyl group at position 2 (the 2R,3R stereoisomer). Isolated form the endophytic fungus Microdiplodia species, it exhibits antibacterial activity. It has the role of antibacterial agent. It has the role of fungal metabolite. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as chromanone.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3CC3)C)OC)C</smiles> is N-[(5S,6R,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=C(C=C1)N=C=O)N=C=O</smiles> is a toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 4 relative to the methyl group on the benzene ring. It has a role as a hapten and an allergen.
The molecule <smiles>CCOC(=O)c1cc2cc3C(C)CC(C)(C)N(CCCC(=O)NCCCCCNC(=O)CCCCC4SCC5NC(=O)NC45)c3cc2oc1=O</smiles> is ATTO 425-7. Its functional parent is ATTO 425-2. It is also related to or classified as ethyl ester . It is also related to or classified as thiabicycloalkane.
The molecule <smiles>COc1ccc(Br)c2c3ccnc(C)c3[nH]c12</smiles> is A member of the class of beta-carboline that is 9H-beta-carboline substituted by bromo, methoxy and a methyl group at positions 5, 8 and 1 respectively. It is isolated from a marine bryozoan Pterocella vesiculosa and has been found to exhibit moderate antitumour activity against the P388 murine leukemia cell line. Additionally it shows antimicrobial activity towards the Gram-positive bacterium Bacillus subtilis and the fungi Candida albicans and Trichophyton mentagrophytes. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It is also related to or classified as alkaloid .  It is also related to or classified as organobromine compound . It is also related to or classified as aromatic ether, beta-carbolines.
The molecule <smiles>[C@](CO/C=C\CCCCCC/C=C\CCCCCCCC)(OC(=O)CCCCCCCCCCCCCC)([H])COP(OCCN)(O)=O</smiles> is PE(P-18:1(9Z)/15:0). It is also related to or classified as phosphatidylethanolamine O-18:2_15:0 . It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O</smiles> is a sapogenin that is olean-12-en-28-oic acid substituted by a beta-hydroxy group at position 3 and an oxo group at position 23. It is a pentacyclic triterpenoid, a sapogenin, an aldehyde and a monocarboxylic acid. It derives from an oleanolic acid. It is a conjugate acid of a gypsogenin(1-).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O)O)O)O</smiles> is a glucotriose consisting of two beta-D-glucopyranose residues and a D-glucopyranose residue joined in sequence by (1->6) and (1->4) glycosidic bonds. It derives from a cellobiose and a beta-D-Glcp-(1->6)-beta-D-Glcp.
The molecule <smiles>COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by a methyl group at position 6, hydroxy groups at positions 3 and 8, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from Microdiplodia species and Aspergillus sydowii. It has the role of Aspergillus metabolite. It is also related to or classified as methyl ester . It is also related to or classified as polyphenol, xanthones, aromatic ester.
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=CC=CC=C3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-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>C[C@]12CCC/C(=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@@]4(C[C@@H](CO4)CC(C)(C)O)C</smiles> is a hydroxycalciol that is calcitriol which has undergone formal oxidative coupling at positions 20 and 23 to the hydroxy group and methyl group, respectively, of methanol to afford the corresponding oxolane ring (the 20S,23S stereoisomer). It is a superagonist of the vitamin D nuclear receptor in vitro, but is as calcemic in vivo as the natural ligand. It has a role as an agonist. It is a hydroxycalciol and a member of oxolanes. It derives from a calcitriol.
The molecule <smiles>[H][C@@]1(CC=CC(=O)O1)[C@@H](OC(C)=O)[C@@]1([H])C[C@@H]1C(=O)C(C)OC(=O)\C=C/c1ccc(O)cc1</smiles> is A pyranone that is a carboxylic ester of cis-4-coumaric acid. It is isolated from the whole plant of Hyptis brevipes and has been found to exhibit cytotoxicity against HT-29 and MCF-7 cancer cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is cis-4-coumaric acid. It is also related to or classified as phenols . It is also related to or classified as acetate ester . It is also related to or classified as cyclopropanes, 2-pyranones.
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)C)C</smiles> is N-[(4S,7S,8S)-5-acetyl-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>C[C@@H]1CC[C@H](C=C1)C(C)C</smiles> is a chiral monoterpene consisting of cyclohexene having isopropyl and methyl substitents at the 3- and 6-positions respectively. It is a monoterpene and a cycloalkene. It derives from a hydride of a p-menthane.
The molecule <smiles>CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4</smiles> is an N-alkylpyrrolidine, that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a {5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl group. It has a role as a serotonergic agonist, a vasoconstrictor agent and a non-steroidal anti-inflammatory drug. It is a member of indoles, a N-alkylpyrrolidine and a sulfone. It is a conjugate base of an eletriptan(1+).
The molecule <smiles>COc1cc(O)c2c(c1)oc1cc(C)cc(O)c1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1 and 8, a methoxy group at position 3 and a methyl group at position 6.  It has been isolated from Microdiplodia species. It has the role of metabolite. It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as lauroyl (dodecanoyl) It is a 1-O-acyl-sn-glycero-3-phosphocholine and a dodecanoate ester.
The molecule <smiles>[Cl-].CCN(CC)c1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> is an organic chloride salt having 5-amino-9-(diethylamino)benzo[a]phenoxazin-7-ium as the couterion. fluorescent dye which is also a potent photosensitiser for photodynamic therapy. It has the role of fluorochrome. It has the role of histological dye. It is also related to or classified as organic chloride salt.