mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O</smiles> is riboflavin in which the double bond between positions 4a and 5 has been reduced to a single bond. It is a tautomer of a 1,5-dihydroriboflavin.
The molecule <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)C[C@H]2[C@H]1C(C)=C(O)C2=O</smiles> is A cytochalasan alkaloid  found in Chaetomium globosum. It has the role of Chaetomium metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as indoles, cytochalasan alkaloid.
The molecule <smiles>C[C@@H]1C[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4O)C</smiles> is a 3-oxo Delta(4)-steroid that is estr-4-ene substituted by a beta-hydroxy group at position 17 and an alpha-methyl group at position 2. It is a 3-oxo-Delta(4) steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is N-tetradecanoyl (myristoyl) derivative of sphingosine. It derives from a sphingosine and a tetradecanoic acid. It is a conjugate acid of a N-tetradecanoylsphingosine 1-phosphate(2-).
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](C[C@]2(C)C3=C(CC[C@@]2([H])C1(C)C)[C@@]1(C)CC[C@](C)([C@H](C)C(C)C)[C@@H](C(O)=O)[C@]1(C)CC3)OC(C)=O</smiles> is A triterpene glycoside with strong antifungal activity against Aspergillus fumigatus and Candida albicans. It is isolated from natural Chaetomium sp.no.217. It has the role of antimicrobial agent. It has the role of antifungal agent. It has the role of Chaetomium metabolite. Its functional parent is beta-D-glucose.  It is also related to or classified as acetate ester . It is also related to or classified as monocarboxylic acid, triterpenoid saponin, monosaccharide derivative.
The molecule <smiles>O[C@@H]1C[C@H](N=C1)C([O-])=O</smiles> is the 1-pyrrolinecarboxylate formed by deprotonation of the carboxy group of (3R,5S)-1-pyrroline-3-hydroxy-5-carboxylic acid; principal microspecies at pH 7.3. It is also related to or classified as 1-pyrrolinecarboxylate.
The molecule <smiles>CC1C\C(C)=C(C)/C=C/C2=CC=C(C)\C(O2)=C2OC(C)(C(C(O)=O)C1=O)C(O)=C\2O</smiles> is A  macrocycle isolated from Chaetomium globosum and has been shown to exhibit antifungal and cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of Chaetomium metabolite. It is also related to or classified as enol .   It is also related to or classified as macrocycle . It is also related to or classified as oxo monocarboxylic acid, cyclic ether.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is an anionic ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(d18:0/2-OH-24:0).
The molecule <smiles>CC(Cc1cc(O)cc(O)c1C(O)=O)OC(=O)c1c(O)cc(O)cc1CC(C)OC(=O)c1c(O)cc(O)cc1CC(C)OC(=O)c1c(C)cc(O)cc1O</smiles> is A polyphenol which is the benzoate ester obtained by formal condensation of the hydroxy ester derivative produced by the successive intermolecular condensation of 3 molecules of 2,4-dihydroxy-6-(2-hydroxypropyl)benzoic acid with the carboxy OH of o-orsellinic acid. It is isolated from the Fungus strain no.17415 and exhibits activity against the infectivity of influenza A virus. It has the role of metabolite. It has the role of EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. Its functional parent is o-orsellinic acid. It is also related to or classified as polyphenol, benzoate ester.
The molecule <smiles>[H][C@]12CC=C(N1C(=O)C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (5R)-carbapenem-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCC(C)CC(C)\C=C(C)\C=C\C(=O)C1=C2C3=COC(=CC3=CC(=O)[C@@]2(C)OC1=O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O</smiles> is an  azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 6a, and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic activities. It has the role of antineoplastic agent. It has the role of Chaetomium metabolite.  It is also related to or classified as gamma-lactone .  It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, azaphilone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2=CC(=C(C=C2)F)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-(3,4-difluorobenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>[H][C@@]1(O[C@@H]2CC\C(Cl)=C\C\C=C(C)/[C@@H](CC(=O)O[C@@H]1C2)OC(C)=O)[C@H](O)\C=C(/C)CC(O)=O</smiles> is A 14-membered macrolide isolated from the Serratia liquefaciens and exhibits anti-hyperlipidemic activity. It has the role of metabolite. It has the role of antilipemic drug. It is also related to or classified as macrolide .  It is also related to or classified as secondary alcohol .   It is also related to or classified as organochlorine compound .  It is also related to or classified as acetate ester . It is also related to or classified as organic heterobicyclic compound, hydroxy monocarboxylic acid, bridged compound, cyclic ether.
The molecule <smiles>[H][C@]1(N=C(O[C@H]1C)c1cccc(O)c1O)C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)[C@@]1([H])N=C(O[C@@H]1C)c1cccc(O)c1O</smiles> is A catecholate siderophore produced exclusively by Vibrio cholerae. It contains three molecules of 2,3-dihydroxybenzoate linked either directly or through L-threonine residues to the polyamine norspermidine. It has the role of siderophore. It is also related to or classified as secondary carboxamide . It is also related to or classified as 1,3-oxazoles.
The molecule <smiles>C(C(C=C=C)=O)(=O)O</smiles> is A member of the class of allenes that is penta-3,4-dienoic acid carrying an additional oxo substituent at position 2. It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as allenes . It is also related to or classified as enone .
The molecule <smiles>CC[C@@H]1CNC(=O)\C(=C(/C)O)C1=O</smiles> is A member of the class of  piperidones that is piperidine-2,4-dione substituted by an ethyl group at position 5 and a  1-hydroxyethylidene group at position 3 (the (3E,5R-stereoisomer).  It has been isolated from the solid-fermentation culture of Chaetomium globosum. It has the role of Chaetomium metabolite. It is also related to or classified as piperidones.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O</smiles> is an eight-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, Pro and Phe residues joined in sequence. It is an analogue of bradykinin lacking the Arg residue at position 9. It has a role as a bradykinin receptor B2 agonist. It is a conjugate base of a [des-Arg(9)]-bradykinin(1+).
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CC[NH3+])O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the four free amino groups of amikacin; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an amikacin.
The molecule <smiles>COc1cccc2nnc3cccc(OC)c3c12</smiles> is an azaarene that is benzo[c]cinnoline with methoxy substituents at positions 1 and 10. It is isolated from Streptomyces sp. strain 4849 with pharmaceutical potential as an inhibitor of interleukin-4 receptor (IL-4). It has the role of metabolite. It has the role of antimicrobial agent. It is also related to or classified as organic heterotricyclic compound, aromatic ether, azaarene.
The molecule <smiles>OC(=O)C(CCNC(=O)C[C@@](O)(CC(=O)OCCN1C(=O)CCC1(O)C(O)=O)C(O)=O)N1C(=O)CCC1(O)C(O)=O</smiles> is A tetracarboxylic acid obtained by protonation of the four carboxylate groups of achromobactin. A siderophore biosynthesized by prokaryotes. It has the role of siderophore. It is a conjugate acid of achromobactin. It is also related to or classified as N-acyl hemiaminal . It is also related to or classified as tetracarboxylic acid.
The molecule <smiles>CC(C)COC(=O)C1=CC=CC=C1</smiles> is a benzoate ester obtained by the formal condensation of benzoic acid with isobutanol. It has a role as a metabolite. It derives from a benzoic acid and an isobutanol.
The molecule <smiles>COc1cc(=O)oc(\C(CO)=C/C)c1CO</smiles> is A member of the class of  2-pyranones that is 2H-pyran-2-one substituted by a (2Z)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has the role of antibacterial agent. It has the role of Chaetomium metabolite. It is also related to or classified as diol . It is also related to or classified as 2-pyranones.
The molecule <smiles>Oc1ccc(cc1)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin cation that is flavylium substituted by a hydroxy groups at positions 3, 5, 7 and 4'. It has the role of plant metabolite. It is a conjugate acid of pelargonidin(1-). It is also related to or classified as 5-hydroxyanthocyanidin .
The molecule <smiles>C1=CC=C(C(=C1)CC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)NC3=C(C=CC=C3Cl)Cl</smiles> is a beta-D-glucosiduronic acid (beta-D-glucuronide) that is a metabolite of diclofenac. It has a role as a drug metabolite. It is a beta-D-glucosiduronic acid, a dichlorobenzene, a monocarboxylic acid and a secondary amino compound. It derives from a diclofenac.
The molecule <smiles>C/C=C/C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is a O-butenoyl-L-carnitine in which the acyl group is specified as crotonyl. It is an O-butenoyl-L-carnitine and a (2E)-enoyl-L-carnitine. It derives from a crotonic acid.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@@H](C[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C)OC(C)=O</smiles> is A diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has the role of metabolite. It has the role of muscle relaxant. 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 labdane diterpenoid, cyclic ether, cyclic ketone, diterpene glycoside.
The molecule <smiles>[NH3+][C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC([O-])=O)C([O-])=O</smiles> is A carbohydrate acid derivative anion obtained by deprotonation of both carboxy groups and protonation of the amino group of bacillithiol; major species at pH 7.3. It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>COc1cc(=O)oc(\C(CO)=C\C)c1CO</smiles> is A member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a (2E)-1-hydroxybut-2-en-2-yl group at position 6, a hydroxymethyl group at position 5 and a methoxy group at position 4. It has been isolated from the solid-fermentation culture of Chaetomium globosum and has been shown to exhibit antibacterial activity. It has the role of antibacterial agent. It has the role of Chaetomium metabolite. It is also related to or classified as diol . It is also related to or classified as 2-pyranones.
The molecule <smiles>CCOC(=O)C1=CC=CC=C1C(=O)OCC</smiles> is the diethyl ester of benzene-1,2-dicarboxylic acid. It has a role as a teratogenic agent, a neurotoxin and a plasticiser. It is a phthalate ester, a diester and an ethyl ester.
The molecule <smiles>C[C@]1(CC[C@]2([C@@H](C1)C3=CC[C@@H]4[C@]5(CCC(=O)[C@@]([C@@H]5CC[C@]4([C@@]3(C[C@H]2O)C)C)(C)CO)C)C(=O)O)CO</smiles> is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 16, 23 and 29 and an oxo group at position 3. It has been isolated from the stem bark of Kalopanax pictus and has been shown to exhibit anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a cyclic terpene ketone. It derives from a hydride of an oleanane.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C</smiles> is A diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy groups at positions 6 and 7, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has the role of metabolite. It has the role of muscle relaxant. 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 labdane diterpenoid, cyclic ether, cyclic ketone, diterpene glycoside.
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](CO)O[C@@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide comprising two fucose, one glucosamine, and two galactose units (one at the reducing end), linked as shown. It has the role of antigen. It is also related to or classified as glucosamine oligosaccharide, amino pentasaccharide.
The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)CCC2=O)[C@H](O)C1=C</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as indoles, cytochalasan alkaloid.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C\\C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,11E,13E,15Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at positions 10 and 17 (the 10R,17S-stereoisomer). Protectin D1 is one of the specialised proresolving mediators. When produced in neural tissues, it is called neuroprotectin D1 It has a role as an anti-inflammatory agent, a neuroprotective agent, a PPARgamma agonist, an apoptosis inhibitor, a hepatoprotective agent, a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(C)(C)[C@]2([H])[C@H](OC(C)=O)[C@H](O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3([H])[C@@]12C)C=C</smiles> is A diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy group at position 6, an epoxy group between positions 8 and 13, a beta-hydroxy group at position 7 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has the role of metabolite. It has the role of muscle relaxant. 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 labdane diterpenoid, cyclic ether, cyclic ketone, diterpene glycoside.
The molecule <smiles>COc1ccc(cc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones in which isoflavone is substituted by hydroxy groups at the 5, 7, and 3' positions, and by a methoxy group at the 4' position. It is a conjugate acid of pratensein(1-). It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O</smiles> is a class of hydrolysable tannins obtained by condensation of the carboxy group of gallic acid (and its polymeric derivatives) with the hydroxy groups of a monosaccharide (most commonly glucose). It derives from a gallic acid.
The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](O)C(=O)CCC2=O)[C@H](O)C1=C</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as macrocycle . It is also related to or classified as indoles, cytochalasan alkaloid.
The molecule <smiles>CNCC[C@H](C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F</smiles> is an N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine that has R configuration. [The antidepressant drug fluoxetine is a racemate comprising equimolar amounts of (R)- and (S)-fluoxetine]. It has a role as an antidepressant and a serotonin uptake inhibitor. It is a conjugate base of a (R)-fluoxetine(1+). It is an enantiomer of a (S)-fluoxetine.
The molecule <smiles>CCCCCCCCCC(OC(=O)[C@H](CCCCN(O)C=O)NC(=O)c1nc(oc1C)-c1ccccc1O)C(C)(C)C(=O)NC1CCCCN(O)C1=O</smiles> is A  cyclic hydroxamic acid derivative and antibiotic isolated from Nocardia sp. strain ND20. It exerts an inhibitory effect on lipid peroxidation and also has a potent protecting effect on neuronal cells. It has the role of antimicrobial agent. It has the role of radical scavenger. It has the role of bacterial metabolite.  It is also related to or classified as carboxylic ester . It is also related to or classified as phenols . It is also related to or classified as cyclic hydroxamic acid, 1,3-oxazoles.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). Its functional parent is cyanidin cation. It is also related to or classified as organic anion.
The molecule <smiles>C1CN=C(N1)NN=CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C=NNC5=NCCN5</smiles> is a hydrazone resulting from the formal condensation of both of the aldehyde groups of anthracene-9,10-dicarbaldehyde with 2-hydrazinyl-4,5-dihydro-1H-imidazole. It has a role as an antineoplastic agent. It is a hydrazone, a member of imidazolidines and a member of anthracenes.
The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1CO)\C=C\C[C@H](C)\C=C(C)\C(=O)C(=O)CCC2=O</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as indoles, cytochalasan alkaloid.
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)/CCC=C(C)C)/C)/C</smiles> is a cyclic carotene obtained by the cyclisation of lycopene. It has a role as a plant metabolite and a fungal metabolite. It is a cyclic carotene and a carotenoid beta-end group.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#25. It derives from an oscr#25. It is a conjugate acid of an oscr#25-CoA(4-).
The molecule <smiles>[H][C@@]12C[C@H](C)[C@@]3([H])CC[C@](C)(NC=O)[C@@]4([H])CC[C@@]([H])([C@]1([H])[C@]34[H])[C@](C)([N+]#[C-])[C@H](C)C2</smiles> is A tetracyclic diterpenoid that is hexadecahydropyrene substituted by isocyano group at position 8, methyl groups at positions 1, 4, 7 and 8 and a formamido group at position 1. Isolated from the tropical marine sponge Cymbastela hooperi, it exhibits antiplasmodial activity. It has the role of metabolite. It has the role of antiplasmodial drug.  It is also related to or classified as isocyanide . It is also related to or classified as formamides, tetracyclic diterpenoid.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc3c([O-])cc([O-])cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C([O-])=O)[C@@H](O)[C@@H]1O</smiles> is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). Its functional parent is cyanidin cation. It is also related to or classified as organic anion.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](F)[C@@H](O)[C@H]1O</smiles> is 2-deoxy-2-fluoro-beta-D-galactose. Its functional parent is beta-D-galactose. It is also related to or classified as 2-deoxy-2-fluoro-D-galactopyranose .
The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@H](C=C1C)\C=C\C[C@H](C)\C=C(C)\[C@@H](O)[C@@H](O)\C=C/C2=O</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of antineoplastic agent. It has the role of Chaetomium metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as indoles, cytochalasan alkaloid.
The molecule <smiles>C1=CC=C(C=C1)CNC(=O)/C(=C/C2=CC(=C(C=C2)O)O)/C#N</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoic acid with the amino group of benzylamine. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor, an antioxidant, a STAT3 inhibitor, an anti-inflammatory agent and an apoptosis inducer. It is an enamide, a monocarboxylic acid amide, a nitrile, a member of catechols and a secondary carboxamide.
The molecule <smiles>CC(=O)OC/C=C/C1=CC=C(C=C1)O</smiles> is a phenylpropanoid that is trans-p-coumaryl alcohol in which the hydrogen from the allylic hydroxy group is replaced by an acetyl group. It is a phenylpropanoid, a member of phenols and an acetate ester. It derives from a trans-p-coumaryl alcohol.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]1([H])CC3)[C@@H](CCC=C(C)C)C(=O)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O</smiles> is A triterpene glycoside that consists of lanost-8,24-dien-21-oic acid substituted at by a alpha-acetyloxy group at position 3 and a beta-D-xylopyranosyl moiety at position 21 via a glycosidic linkage. Isolated from the fruit body of Fomitopsis pinicola, it exhibits inhibitory activity against COX-1 and COX-2. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It has the role of fungal metabolite.  It is also related to or classified as beta-D-xyloside . It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid, triterpenoid saponin, monosaccharide derivative.