mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a fatty acid ester obtained by the formal condensation of egonol with linoleic acid. Isolated from the fruits of Styrax agrestis, it exhibits inhibitory activity against acetylcholinesterase. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a polyunsaturated fatty ester. It derives from an egonol and a linoleic acid. It derives from a hydride of a 1-benzofuran.
The molecule <smiles>CC[C@H]1CC(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N1)C)CC3=CC=CC=C3)C)C(C)C)C)C</smiles> is a cyclodepsipeptide isolated from Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)NC4=CC(=CC=C4)F</smiles> is N-(3-fluorophenyl)-2-(9-oxo-10-acridinyl)acetamide. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl</smiles> is a member of the class of chloroethanes that is ethane in which all the hydrogens are replaced by chloro groups. It has a role as a carcinogenic agent and a refrigerant. It is a chlorocarbon and a member of chloroethanes.
The molecule <smiles>[H][C@]12C[C@]34CC[C@@]1(C)O[C@](C)([C@H]2NCCCCN(C)CCCN(C)C)[C@@]3([H])CC[C@H]4C</smiles> is A bridged compound with a trimethylspermidine side chain. It is isolated from Chaetosphaeronema hispidulum (Cda) Moesz NR 7127 and has been shown to exhibit inhibitory activity against phosphatidylinositol-specific phospholipase C (PLC). It has the role of metabolite. It has the role of EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It is also related to or classified as bridged compound, cyclic ether, tertiary amino compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino pentasaccharide in which an alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-6-O-sulfo-D-glucosaminyl unit and a D-galactosyl residue are linked respectively beta(1->6) and beta(1->3) to an N-acetyl-D-galactosamine residue. It is also related to or classified as oligosaccharide sulfate, amino pentasaccharide.
The molecule <smiles>CC(=O)NC(C=N)C(C(C(CO)O)O)O</smiles> is a tetrol that is N-(1-iminohexan-2-yl)acetamide in which the four hydroxy substituents are located at positions 3, 4, 5 and 6. It is an acetamide, an aldimine and a tetrol.
The molecule <smiles>CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)c2c1[nH]c1ccccc21</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3, an oxo group at position 1 and a beta-D-glucopyranosyloxy group at position 2.It has been isolated from the ethanol extract of the stems of Brucea mollis. It has the role of metabolite. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as organic heterotricyclic compound, cyclic ketone, monosaccharide derivative.
The molecule <smiles>ClC1=C(OC)C(C2=C3C(O)=C4C(=O)C5=C(O)C=C(O)C=C5C(C4(CC(=O)C)C(C3=CC(=C2)OC)=O)(C)C)=C(C)C=C1OC</smiles> is Naphthacemycin C2. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(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)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-hydroxyoctadecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxyoctadecanoyl-CoA.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C(C3=C(C=C2O)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a flavone C-glycoside that is luteolin in which the hydrogen at position 2 has been replaced by a beta-D-glucosyl-(1->2)-alpha-L-arabinosyl residue. It has a role as a plant metabolite. It is a disaccharide derivative, a tetrahydroxyflavone, a polyphenol and a flavone C-glycoside. It derives from a luteolin.
The molecule <smiles>CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)OC(=O)C</smiles> is a quassinoid that is the 3,15-di-O-acetyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite and an antimalarial. It is a delta-lactone, an acetate ester, a cyclic ether, an enol, an enone, a methyl ester, a quassinoid, an organic heteropentacyclic compound and a diol. It derives from a bruceolide.
The molecule <smiles>[H][C@]1(NC(=O)[C@@H](Cc2ccccc2)OC(=O)CN(C)C(=O)[C@@]([H])(NC(=O)[C@@H](Cc2ccccc2)OC(=O)CN(C)C1=O)[C@H](C)CC)[C@H](C)CC</smiles> is A cyclodepsipeptide isolated from the cell extract of the entomopathogenic fungus Hirsutella kobayasii BCC 1660 and exhibits antimycobacterial and antimalarial activities. It has the role of metabolite. It has the role of antimalarial. It has the role of antimycobacterial drug. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of beta-D-galactose at the reducing end having an N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It is also related to or classified as galactosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C(CCCCCCCCCCCCCCC)OC(=O)C</smiles> is an acetate ester derived from hexadecan-1-ol (palmityl alcohol); used as an emollient, masking agent and skin conditioner; pheromone constituent present in various species of mouse, arachnid and insect. It has the role of pheromone. It has the role of epitope. It has the role of cosmetic. Its functional parent is hexadecan-1-ol. It is also related to or classified as acetate ester .
The molecule <smiles>CC1(C)[C@@H](O)C(=O)c2c1[nH]c1ccccc21</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 2, geminal-methyl groups at position 3 and an oxo group at position 1. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has the role of metabolite. 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 secondary alcohol . It is also related to or classified as organic heterotricyclic compound, indole alkaloid, cyclic ketone.
The molecule <smiles>C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.COc1cc(N2CCOCCOCCN(CCOCC2)c2cc(OC)c(NC(=O)c3ccc(c(c3)C([O-])=O)-c3c4cc(Cl)c([O-])cc4oc4cc(=O)c(Cl)cc34)cc2OC)c(OC)cc1NC(=O)c1ccc(c(c1)C([O-])=O)-c1c2cc(Cl)c([O-])cc2oc2cc(=O)c(Cl)cc12</smiles> is A quaternary ammonium salt that is the tetrakis(N,N,N-trimethylmethammonium) salt of 5-({[4-(13-{4-[({3-carboxy-4-[(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)methyl]phenyl}carbonyl)amino]-2,5-bis(methyloxy)phenyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)-2-hydroxy-5-(methyloxy)phenyl]amino}carbonyl)-2-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It has the role of fluorochrome. It is also related to or classified as quaternary ammonium salt.
The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCCNC(=O)[C@H](CCS)N)N</smiles> is a pentapeptide in which L-homocysteine is connected to tetralysine via a peptide bond to the epsilon-nitrogen of the N-terminal lysine residue.
The molecule <smiles>CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCO</smiles> is a nucleobase analogue that is uracil substituted with a (3-hydroxypropyl)amino group at position 6 and an (E)-(2-oxopropylidene)amino group at position 5; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It has a role as an epitope. It is a pyrimidone and a nucleobase analogue. It derives from a uracil.
The molecule <smiles>[H][C@]12[C@@H](O)c3c(O[C@]1(C)CC[C@@]1(O)C(C)(C)[C@]4(O)CC[C@]21CO4)oc(cc3=O)\C=C\C=C\C</smiles> is an organic heteropentacyclic compound with a mixed polyketide-terpenoid origin isolated from Penicillium hesseltinei. It has been shown to exhibit antiviral activity. It has the role of antiviral agent. It has the role of Penicillium metabolite. It is also related to or classified as ketene acetal . It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as bridged compound, cyclic ether, organic heteropentacyclic compound, cyclic ketone.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide in which an alpha-L-fucosyl-(1->2)-D-galactosyl unit is linked (1->4) to a 6-sulfated N-acetyl-D-glucosamine residue. It has the role of epitope. It is also related to or classified as oligosaccharide sulfate, amino trisaccharide.
The molecule <smiles>[K+].CC[N+]1=C(/C=C/C=C/C=C2\N(C)c3ccc(NC(=O)CI)cc3C2(C)C)C(C)(C)c2c1ccc1c(cc(cc21)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is SNIR1 dye. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic potassium salt.
The molecule <smiles>CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O</smiles> is 3-(Propan-2-ylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by a 4-acetoxy-2,3,5-trimethylphenoxy group. A non-cardioselective beta-blocker, it is used to lower intra-ocular pressure in the management of open-angle glaucoma. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an antihypertensive agent and an antiglaucoma drug. It is a propanolamine, an acetate ester, an aromatic ether and a secondary amino compound.
The molecule <smiles>CC1(C)[C@@H](O)C(=O)c2c1[nH]c1cc(O)ccc21</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by hydroxy groups at positions 2 and 6, geminal-methyl groups at position 3 and an oxo group at position 1. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has the role of metabolite. 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 phenols . It is also related to or classified as organic heterotricyclic compound, indole alkaloid, cyclic ketone.
The molecule <smiles>CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)[O-]</smiles> is conjugate base of mono(2-ethylhexyl) phthalate arising from deprotonation of the free carboxy group; major species at pH 7.3. It is a conjugate base of a mono(2-ethylhexyl) phthalate.
The molecule <smiles>CC1([C@@H](N[C@H](S1)[C@@H](C(=O)O)NC(=O)[C@@H](C2=CC=C(C=C2)O)N)C(=O)O)C</smiles> is a thiazolidinemonocarboxylic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin. It has a role as an allergen. It is a conjugate acid of an amoxicilloate.
The molecule <smiles>O=C1c2ccc3OCOc3c2-c2c3OCOc3cc3ccnc1c23</smiles> is an oxoaporphine alkaloid isolated from Hernandia ovigera and Lindera chunii and has been shown exhibit inhibitory activity against HIV-1 integrase. It has the role of metabolite. It has the role of HIV-1 integrase inhibitor. It is also related to or classified as oxoaporphine alkaloid, oxacycle, cyclic ketone, organic heterohexacyclic compound.
The molecule <smiles>CC1=CN=C(C=C1)NC(=O)C2=CC=C(C=C2)F</smiles> is 4-fluoro-N-(5-methyl-2-pyridinyl)benzamide. 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]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2COS(O)(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc6S in which the configuration at the anomeric centre of the glucosamine residue is beta. It is also related to or classified as alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-GlcpNAc6S .
The molecule <smiles>C1=CC=C(C=C1)C2=NC(=CS2)COC(=O)C3=CC=C(C=C3)O</smiles> is 4-hydroxybenzoic acid (2-phenyl-4-thiazolyl)methyl ester. It is also related to or classified as 4-hydroxybenzoate ester .
The molecule <smiles>C[C@](CC(=O)O)(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)O</smiles> is a 3-hydroxy-3-methylglutaryl-CoA where the 3-hydroxy-3-methylglutaryl component has (S)-configuration. It has a role as a human metabolite and a mouse metabolite. It is a 3-hydroxy-3-methylglutaryl-CoA and a 3-hydroxy fatty acyl-CoA. It is a conjugate acid of a (3S)-3-hydroxy-3-methylglutaryl-CoA(5-).
The molecule <smiles>CC1(C)C(=O)C(=O)c2c1[nH]c1cc(O)ccc21</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by a hydroxy group at position 6, geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as organic heterotricyclic compound, indole alkaloid, alpha-diketone, aromatic ketone.
The molecule <smiles>C[C@H]1C[C@@]2([C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@H]2C(C1)(C)C)C)C)(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that consists of tetrahymanol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a tetrahymanol. It derives from a hydride of a gammacerane.
The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)[O-])[NH3+])O)O</smiles> is an amino acid zwitterion obtained from the transfer of a proton from the carboxy group to the amino group of L-dopa. Major microspecies at pH 7.3. It is an enantiomer of a D-dopa zwitterion. It is a tautomer of a L-dopa.
The molecule <smiles>[H][C@@]12C(=O)C=C(C)[C@](O)(\C=C\c3ccoc3)[C@@]1(C)CCCC2(C)C</smiles> is A labdane diterpenoid that is 15,16-epoxy-7,11,13(16)14-labdatetraen-6-one substituted by a hydroxy group at position 9. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). 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 enone . It is also related to or classified as hexahydronaphthalenes, furans, labdane diterpenoid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc having beta-configuration at the reducing end anomeric centre. It has the role of antigen. It is also related to or classified as alpha-D-GalpNAc-(1->3)-[alpha-L-Fucp-(1->2)]-beta-D-Galp-(1->3)-D-GalpNAc .
The molecule <smiles>COC1=C(C=C(C=C1)Cl)NC(=O)C2CSC(=N2)C3=CC=NC=C3</smiles> is N-(5-chloro-2-methoxyphenyl)-2-pyridin-4-yl-4,5-dihydrothiazole-4-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)N</smiles> is a tripeptide composed of L-phenylalanine, L-aspartic acid, and L-cysteine joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-aspartic acid and a L-cysteine.
The molecule <smiles>CC(=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> is A triterpenoid saponin isolated from Machilus yaoshansis. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, methyl ketone, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>[C@@H]1(O[C@@]2(CO)[C@@H](O)[C@H](O)[C@H](O2)CO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)COC(CCCCCCC)=O</smiles> is A carboxylic ester that results from the formal condensation between caprylic acid and the hydroxy group at position 6 of the glucosyl residue of sucrose. Its functional parent is sucrose. It is also related to or classified as octanoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 28 carbons and 0 double bonds. It is a N-acyl-15-methylhexadecasphing-4-enine and a N-(ultra-long-chain-acyl)-sphingoid base. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>C(CC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O)O)CCO</smiles> is a lipoxin anion that is the conjugate base of 20-hydroxylipoxin A4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a lipoxin anion. It derives from a lipoxin A4(1-). It is a conjugate base of a 20-hydroxylipoxin A4.
The molecule <smiles>CCCCCC(/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)OO</smiles> is a HPETE that consists of (5Z,8Z,11Z,13E)-icosatetraenoic acid in which the hydroperoxy group is located at position 15. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 15-HPETE(1-).
The molecule <smiles>[H][C@]12[C@H](O)[C@@H](O)C=C3CCN(Cc4cc5OCOc5cc14)[C@@]23[H]</smiles> is an  indolizidine alkaloid that is 3,12-didehydrogalanthan substituted by hydroxy groups at positions and 2 and a methylenedioxy group across positions 9 and 10. Isolated from Crinum asiaticum, it  has been shown to exhibit antimalarial activity. It has the role of anticoronaviral agent. It has the role of antimalarial. It has the role of protein synthesis inhibitor. It has the role of plant metabolite. It is also related to or classified as indolizidine alkaloid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1NC(C)=O</smiles> is A linear amino trisaccharide consisting of two alpha-(1->3)-linked N-acetyl-galactosamine units, which are in turn linked beta-(1->3) to an alpha-galactose unit at the reducing end. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> is A  triterpenoid saponin that is cucurbitacin I attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has been isolated from  Machilus yaoshansis. It has the role of plant metabolite. Its functional parent is cucurbitacin I. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as beta-D-glucoside . It is also related to or classified as cucurbitacin, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>CC(C)(C)N</smiles> is a primary aliphatic amine that is ethylamine substituted by two methyl groups at position 1. It is a conjugate base of a tert-butylammonium.
The molecule <smiles>C[C@H](CCCCCCCC[C@H](CC(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is (12R)-12-hydroxytridecanoic acid in which the 3-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a 3-hydroxy carboxylic acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a (12R)-12-hydroxytridecanoic acid.
The molecule <smiles>CC(C)CCCC(C)CCC(=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 oxoanion that results from the removal of all four protons from the phosphate groups of 4,8-dimethylnonanoyl-CoA. Major species at pH 7.3. It is a multi-methyl-branched fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a 4,8-dimethylnonanoyl-CoA.
The molecule <smiles>[H][C@]1(\C=C\C2=CC(=O)OC2)C(C)=C(O)C(=O)[C@@]2([H])C(C)(C)CCC[C@]12C</smiles> is A labdane diterpenoid that is 7,11,13-labdatrien-16,15-olide substituted by a hydroxy group at position 7 and an oxo group at position 6. Isolated from the rhizomes of Hedychium spicatum, it exhibits cytotoxicity against the Colo-205 (Colo-cancer), A-431 (skin cancer), MCF-7 (breast cancer), A-549 (lung cancer) and Chinese hamster ovary cells (CHO). It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as enol .  It is also related to or classified as butenolide . It is also related to or classified as enone . It is also related to or classified as octahydronaphthalenes, labdane diterpenoid.
The molecule <smiles>[NH3+][C@H](Cc1ccc(OP([O-])([O-])=O)cc1)C([O-])=O</smiles> is an optically active form of O(4)-phosphonatotyrosine(2-) having D-configuration. It is also related to or classified as O(4)-phosphonatotyrosine(2-) .
The molecule <smiles>CCC(=O)OC(C(C)C)OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N2C[C@@H](C[C@H]2C(=O)O)C3CCCCC3</smiles> is a phosphinate ester-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. It is used for the treatment of hypertension and heart failure. A pro-drug, it is hydrolysed in vivo to the corresponding phosphininc acid, fosinoprilat, which is the active metabolite. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a prodrug and an antihypertensive agent. It is a phosphinic ester and a L-proline derivative. It derives from a fosinoprilat. It is a conjugate acid of a fosinopril(1-).
The molecule <smiles>CC(=O)OC(C)(C)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> is A  triterpenoid saponin that is cucurbitacin E attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. Isolated from Machilus yaoshansis it exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is cucurbitacin E. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as beta-D-glucoside . It is also related to or classified as acetate ester . It is also related to or classified as cucurbitacin, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>C1=COC(=C1)C=C2C(=O)OC(=N2)C=CC3=CC=C(C=C3)Cl</smiles> is 2-[2-(4-chlorophenyl)ethenyl]-4-(2-furanylmethylidene)-5-oxazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.