mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC(C=NNC(=O)C2=CC=C3OCOC3=C2)=CC=C1OCC4=CC=CC=C4</smiles> is A hydrazone obtained by formal condensation of the carboxy group of 1,3-benzodioxolane-5-carboxylic acid with the hydrazino group of 4'-benzyloxy-3'-methoxybenzylidene hydrazide. It has the role of formyl peptide receptor agonist.   It is also related to or classified as hydrazone . It is also related to or classified as monomethoxybenzene, benzodioxoles, benzyl ether.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C[C@@H](CC)O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A short-chain (3R)-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R)-hydroxypentanoyl-CoA; major species at pH 7.3. It is also related to or classified as short-chain (R)-3-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as 3-hydroxypentanoyl-CoA(4-) .
The molecule <smiles>C([C@@H]([C@H](C(=O)O)O)O)C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid that is derived from 4-deoxy-D-glucaric acid by oxidation of the hydroxy group at position 5 to give the corresponding ketone. It is a 2-hydroxydicarboxylic acid, an oxo dicarboxylic acid, a 2-hydroxy carboxylic acid and a 3-hydroxy carboxylic acid. It derives from a D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucarate(1-).
The molecule <smiles>OC(=O)CCCCCCC/C=C\CCCCCCC#C</smiles> is Oleic acid alkyne. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[O-]C(=O)C/C=C/C=C\CCCCCC</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of (3E,5Z)-dodecadienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as polyunsaturated fatty acid anion.
The molecule <smiles>O([C@@H]1C(O)[C@@H](OC[C@H]1O)OC2=C(C(O)=C3C(OC(=CC3=O)C4=CC=CC=C4)=C2)C)[C@@H]5OC[C@@H](O)[C@H](O)C5O</smiles> is 5,7-Dihydroxy-6-C-methylflavone 7-xylosyl-(1->3)-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>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)O)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)[C@@H]5CC6=CC[C@@]7([C@](CC[C@]8([C@]7(C[C@]9([C@@]8([C@@H]([C@@]%10(NC[C@H](CC%10)C)O9)C)[H])[H])[H])C)([C@]6(CC5)C)[H])[H]</smiles> is A steroid alkaloid that consists of tomatine which has undergone formal dehydrogenation across positions 5 and 6. Found in tomatoes. It has the role of antifungal agent. It has the role of phytotoxin. It has the role of plant metabolite. Its functional parent is tomatine. It is also related to or classified as glycoside . It is also related to or classified as steroid alkaloid, tetrasaccharide derivative, alkaloid antibiotic.
The molecule <smiles>CC1=C(C(=C(C=C1)O)O)CCC2[C@@H]3CCC([C@]3(CCC2=O)C)O</smiles> is a seco-androstane that is 9,10-secoandrostane which is substituted by hydroxy groups at position 3, 4 and 17 and an oxo group at position 9 and in which the A-ring is aromatic. It has a role as a bacterial metabolite. It is a seco-androstane, a cyclic ketone and a member of catechols.
The molecule <smiles>[H]C(CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2)=C([H])C1=CC=C(Br)C=C1</smiles> is A member of the class of isoquinolines that is the sulfonamide obtained by formal condensation of the sulfo group of isoquinoline-5-sulfonic acid with the primary amino group of N(1)-[3-(4-bromophenyl)prop-2-en-1-yl]ethane-1,2-diamine. It is a protein kinase A inhibitor. It has the role of EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor.  It is also related to or classified as sulfonamide . It is also related to or classified as isoquinolines, bromobenzenes, secondary amino compound, olefinic compound.
The molecule <smiles>[C@@H](CC)(/C=C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO</smiles> is A hydroperoxyicosapentaenoic acid that is (5Z,8Z,11Z,14Z,16E)-icosapentaenoic acid in which the pro-R hydrogen at position 18 has been replaced by a hydroperoxy group. One of the two stereoisomers formed when acetylated COX2 oxidises the omega-3 fatty acid EPA. Its functional parent is all-cis-5,8,11,14,17-icosapentaenoic acid. It is also related to or classified as hydroperoxyicosapentaenoic acid.
The molecule <smiles>COc1cc(cc(O)c1O)-c1oc2cc(O)cc(O)c2c(=O)c1[O-]</smiles> is the conjugate base of laricitrin arising from deprotonation of the 3-OH group; major species at pH 7.3. It is also related to or classified as flavonol oxoanion .
The molecule <smiles>C[C@@H](O)[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-threonine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)O)(C=4[C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](O[C@H]5OC(C)=O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)=O</smiles> is (21S)-21-acetyl-apo-melianone.  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 pentacyclic triterpenoid, organic heterohexacyclic compound.
The molecule <smiles>C1=CC(=CC(=C1)OC[C@H](CO)O)C(=O)C2=C(N(N=C2)C3=CC=C(C=C3)F)N</smiles> is an organofluorine compound that is 4-benzoylpyrazole in which the phenyl is substituted at position 3 by a (2,3-dihydroxypropyl)oxy group and in which the pyrazole moiety is substituted at positions 1 and 5 by a 4-fluorophenyl group and an amino group, respectively. It has a role as a protein kinase inhibitor. It is a benzoylpyrazole, an organofluorine compound, a primary amino compound and a member of propane-1,2-diols. It derives from a monofluorobenzene and a 4-benzoylpyrazole.
The molecule <smiles>S(C(=O)C/C=C/C=C\CCCCCC)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A (3E,5Z)-dienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (3E,5Z)-dodecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as (3E,5Z)-dienoyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>[NH3+][C@@H](CC1=CC(=O)C(=O)C=C1)C([O-])=O</smiles> is zwitterionic form of L-dopaquinone arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O</smiles> is a tetracyclic triterpenoid that is lanost-8-en-21-oic acid substituted by a methylidene group at position 24 and an oxo group at position 3. It has been isolated from Poria cocos. It has a role as a fungal metabolite. It is a monocarboxylic acid, a tetracyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lanostane.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C([C@H]3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C=CC2O)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is (2S)-5,7,3',4'-Tetrahydroxyflavanone 3'-(6-p-coumaroylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C</smiles> is a penicillanic acid compound having a (6R)-amino substituent. The active nucleus common to all penicillins, it may be substituted at the 6-amino position to form the semisynthetic penicillins, resulting in a variety of antibacterial and pharmacologic characteristics. It has a role as an allergen. It derives from a penicillanic acid. It is a conjugate base of a 6-aminopenicillanate. It is a tautomer of a 6-aminopenicillanic acid zwitterion.
The molecule <smiles>C(O)(C(=O)CBr)=O</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug. It has the role of alkylating agent. It has the role of antineoplastic agent. Its functional parent is pyruvic acid. It is a conjugate acid of 3-bromopyruvate. It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as organobromine compound .
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[Mg-2]735)[C-](C(C8C6C)=O)C(=O)OC)[C@@H]([C@H]4C)CC)C(=C2C)C(=O)C</smiles> is the cyclic tetrapyrrole anion that is bacteriochlorophyll a protonated to pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>[Au+]</smiles> is gold(1+).  It is also related to or classified as monoatomic monocation . It is also related to or classified as gold cation, elemental gold.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxodotriacontanoyl-CoA (3-oxolacceroyl-CoA); major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a 3-oxodotriacontanoyl-CoA.
The molecule <smiles>[C@@H](CC)(C(/C=C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)O)O</smiles> is A member of the class of resolvins that is (5Z,8Z,11Z,13E,15E)-icosapentaenoic acid which is substituted at positions 17 and 18 by hydroxy groups (the 17,18R) stereoisomer). It has the role of anti-inflammatory agent.  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid.
The molecule <smiles>O1C=2C=C(C=CC(=O)NCCCCNCCCNC(=O)C=CC3=CC=C1C=C3)C=CC2OC</smiles> is Cadabicine methyl ether. It is also related to or classified as keratan 6'-sulfate, azamacrocycle.
The molecule <smiles>C1[C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H]</smiles> is major microspecies at pH 7.3. Its functional parent is motiol. It is also related to or classified as triterpenoid .
The molecule <smiles>[O-]Br(=O)(=O)=O</smiles> is a monovalent inorganic anion obtained by deprotonation of perbromic acid. It is a bromine oxoanion and a monovalent inorganic anion. It is a conjugate base of a perbromic acid.
The molecule <smiles>N[C@@H](CCSC(F)(F)F)C(O)=O</smiles> is an L-alpha-amino acid, methionine, with the S-methyl group trifluoro-substituted. It is also related to or classified as organofluorine compound . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-methionine derivative.
The molecule <smiles>[NH3+][C@@H]1[C@@H](O)C(O)O[C@H](COP([O-])([O-])=O)[C@H]1O</smiles> is an organophosphate oxoanion obtained from 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose by removal of both protons from the phosphate group and protonation of the amino group. The major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)O)[O-])OC</smiles> is an organic anion that is the conjugate base of 2-O,3-dimethylflaviolin, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-O,3-dimethylflaviolin.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(CC[C@H](C)CN5)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A steroid alkaloid that is tomatidine in which the hydroxy group at position 3 is linked to lycotetraose, a tetrasaccharide composed of two units of D-glucose, one unit of D-xylose, and one unit of D-galactose. It has the role of antifungal agent. It has the role of phytotoxin. It has the role of immunological adjuvant. Its functional parent is tomatidine.     It is also related to or classified as glycoside . It is also related to or classified as glycoalkaloid, steroid alkaloid, tetrasaccharide derivative, alkaloid antibiotic.
The molecule <smiles>CC(C)(COP([O-])([O-])=O)C(O)C(=O)NCCC(=O)NCCS</smiles> is pantetheine 4'-phosphate(2-). It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as phosphopantetheine anion.
The molecule <smiles>C[NH2+]CCC1=CC(OC)=C(OC)C(OC)=C1</smiles> is A secondary ammonium ion that is the conjugate acid of N-methylmescaline resulting from the protonation of the secondary amino group; Major microspecies at pH 7.3. Its functional parent is mescalinium. It is a conjugate acid of N-methylmescaline. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)OC)C</smiles> is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by a hydroxy group at position 3, a methoxy group at position 9 and a prenyl group at position 10. Isolated from Erythrina glauca and Erythrina stricta, it exhibits anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a member of pterocarpans, a member of phenols and an aromatic ether.
The molecule <smiles>S(SC=1N=CN(C1C[C@H](N)C(O)=O)C)C=2N=CN(C2C[C@H](N)C(O)=O)C</smiles> is ovothiol A disulfide. It is also related to or classified as organic disulfide . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C(CN1C(NC([C@H]1CCCCCCC(O)=O)=O)=O)[C@@H](C2CCCCC2)O</smiles> is A 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3S,4R)-enantiomer of BW 245C. It is also related to or classified as 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid .
The molecule <smiles>NC(=O)c1ccccc1O</smiles> is the simplest member of the class of salicylamides derived from salicylic acid. It has the role of non-narcotic analgesic. It has the role of antirheumatic drug. It is also related to or classified as phenols . It is also related to or classified as salicylamides.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C</smiles> is a 5alpha-chloestane compound having a 3alpha-hydroxy substituent. It has a role as a human metabolite. It is a 3alpha-sterol and a 5alpha-cholestane.
The molecule <smiles>C(CCCNCCC(=O)O)(=O)O</smiles> is N-carboxyethyl-gamma-aminobutyric acid. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C(OC2=C(CC=C(C)C)C=C3C(OC(=O)C=C3)=C2OC)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-{[8-methoxy-6-(3-methylbut-2-en-1-yl)-2-oxo-2H-chromen-7-yl]oxy}oxane-2-carboxylic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CC(C(=O)[O-])C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is pentaanion of methylmalonyl-CoA arising from deprotonation of carboxy, phosphate and diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a methylmalonyl-CoA.
The molecule <smiles>O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)C=C4)[H]</smiles> is Vitexin rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is the 3-O-methyl derivative of alpha-L-rhamnopyranose. An epitope identified from the glycolipids isolated from Mycobacterium peregrinum. It has the role of epitope. Its functional parent is alpha-L-rhamnopyranose. It is also related to or classified as monosaccharide derivative.
The molecule <smiles>[C@@H]1([C@@H]([C@@H](O)[C@H]([C@H]([C@@H]1O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)O)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC)OP(=O)(OCOC(=O)CCC)OCOC(=O)CCC</smiles> is A phosphatidylinositol trisphosphate that is 1D-myo-inositol 1,4,5-trisphosphate in which all all six phosphate hydrogens have been replaced by butyryloxymethyl groups. It is a cell-permeant analogue of inositol 1,4,5-trisphosphate and an agonist of the inositol 1,4,5-trisphosphate receptor. It has the role of IP3 receptor agonist. Its functional parent is 1D-myo-inositol 1,4,5-trisphosphate. It is also related to or classified as phosphatidylinositol trisphosphate.
The molecule <smiles>C(CN1C(NC([C@@H]1CCCCCCC(O)=O)=O)=O)[C@H](C2CCCCC2)O</smiles> is A 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid that is the (3R,4S)-enantiomer of BW 245C. It is also related to or classified as 7-[3-(3-cyclohexyl-3-hydroxypropyl)-2,5-dioxoimidazolidin-4-yl]heptanoic acid .
The molecule <smiles>O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](O)CO</smiles> is MG(18:3(6Z,9Z,12Z)/0:0/0:0).  It is also related to or classified as 1-acyl-sn-glycerol . It is also related to or classified as polyunsaturated fatty ester.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-).
The molecule <smiles>FC=1C(N2CCN(CC2)CC=3C=C([C@]4(N[C@@](CC5=C4NC=6C5=CC=CC6)(C(O)=O)[H])[H])C=CC3OC)=CC=CC1</smiles> is A member of the class of beta-carbolines that is 2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid in which one of the methylene protons at position 1 has been replaced by a 3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl group. It has the role of nicotinic acid adenine dinucleotide phosphate receptor antagonist.  It is also related to or classified as alpha-amino acid .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as monomethoxybenzene, N-arylpiperazine, beta-carbolines.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O</smiles> is A quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 7 and 4'. 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 flavonols . It is also related to or classified as polyphenol, trihydroxyflavone, monosaccharide derivative, quercetin O-glucoside.
The molecule <smiles>CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1</smiles> is A member of the class of  pyrazolidines that is 1,2-diphenylpyrazolidine-3,5-dione carrying a butyl group at the 4-position. It has the role of metabolite. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antirheumatic drug. It has the role of peripheral nervous system drug. It has the role of EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor. It is also related to or classified as pyrazolidines.
The molecule <smiles>O(C(O[C@@H](C1=CC=CC=C1)C#N)C(O)C(OC)=O)C(CO)C(OC)=O</smiles> is Sambucus nigra Degraded cyanogenic glycosides (2'-Epimer). It is also related to or classified as L-alpha-D-Hepp-(1->7)-L-alpha-D-Hepp-(1->3)-L-alpha-D-Hepp-(1->5)-alpha-Kdo .
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1NC(=O)NC3=O)O)O)O</smiles> is the amide obtained by formal condensation of the carboxylic acid group of F420-0 with the amino group of L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin. It is a conjugate acid of a coenzyme alpha-F420-3(5-).
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)O)O</smiles> is A quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 7. 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 polyphenol, trihydroxyflavone, monosaccharide derivative, quercetin O-glucoside.
The molecule <smiles>C1CC(C=CC1CC(C(=O)O)N)O</smiles> is an alpha-amino acid that is alanine substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group It is a secondary alcohol and a non-proteinogenic alpha-amino acid. It is a tautomer of a tetrahydrotyrosine zwitterion.
The molecule <smiles>[Ag+]</smiles> is silver(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as monovalent inorganic cation, silver cation, elemental silver.
The molecule <smiles>COC1=CC2=C(C=C1)NC3=C4C(=C5C(=C23)C(=O)NC5=O)C6=C(N4)C=CC(=C6)OC</smiles> is an indolocarbazole compound having methoxy groups at positions 3 and 9 and an additional fused pyrrolidine-2,5-dione ring. It is an inhibitor of BRSK2 kinase, PDGF-dependent receptor autophosphorylation and cell proliferation. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an organic heterohexacyclic compound, an indolocarbazole and an aromatic ether.
The molecule <smiles>[C@@H]1([C@H](O[C@@H]([C@@H]([C@@H]1O)O)CO[C@@]2(C[C@@H]([C@H]([C@@](O2)([C@@H]([C@@H](CO)O)O)[H])NC(=O)C)O)C(=O)O)OCC#C)NC(=O)C</smiles> is A glycoside consisting of alpha-Neup5Ac-(2->6)-alpha-D-GalpNAc linked glycosidically to a propargyl (prop-2-yn-1-yl) group. It is also related to or classified as glycoside .
The molecule <smiles>C[C@@H](O)[C@H](N)C([O-])=O</smiles> is an L-alpha-amino acid anion that is the conjugate base of L-threonine, arising from deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as threoninate . It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(C3=C(C=C(C=C3O2)O)O)=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O</smiles> is A quercetin O-glucoside that is quercetin with two beta-D-glucosyl residues attached at positions 3 and 4'. It has the role of radical scavenger. It has the role of plant metabolite. It has the role of cardioprotective agent. It is also related to or classified as beta-D-glucoside . It is also related to or classified as polyphenol, trihydroxyflavone, monosaccharide derivative, quercetin O-glucoside.
The molecule <smiles>C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4CC(O3)O)(C)O)OC)O)C)C)OC</smiles> is a quassinoid that is picras-2-ene substituted by hydroxy groups at positions 11, 13 and 16, methoxy groups at positions 2 and 12 and an oxo group at position 1 (the 11alpha,12beta stereoisomer). It has a role as an antifeedant. It is a quassinoid, a lactol and an organic heterotetracyclic compound. It derives from a hydride of a picrasane.
The molecule <smiles>O1C23C4C5(C(C2C(C(O)CC3)(C1=O)C)C(O)=O)CC(O)(C(O)C4)C(C5O)=C</smiles> is Gibberellin A86. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.