JAZL/ChemGist-CHON huggingface dataset:
Compound: Calycosin
SMILES: O=c1c(-c2cc(O)c(OC)cc2)coc3c1ccc(c3)O
InChIKey: ZZAJQOPSWWVMBI-UHFFFAOYSA-N
Synonyms: Calycosin, 20575-57-9, 3'-hydroxyformononetin, 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one, 7,3'-dihydroxy-4'-methoxyisoflavone, 3',7-dihydroxy-4'-methoxyisoflavone, 09N3E8P7TA, CHEBI:17793, DTXSID70174580, RefChem:123065, DTXCID6097071, 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-, MFCD00210598, 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, 3',7-dihydroxy-4'-methoxy-isoflavone, 7-hydroxy-3-(3-hydroxy-4-methoxy-phenyl)chromen-4-one, 3-Hydroxyformononetin, calycosine, UNII-09N3E8P7TA, HSDB 8109, Calycosin (Standard), 3'-hydroxy-formononetin, CALYCOSIN [USP-RS], SCHEMBL73013, MLS000876988, CHEMBL241608, MEGxp0_001325, orb1303560, orb3140368, SCHEMBL30335127, ACon1_000650, HY-N0519R, GLXC-07142, HMS2268B05, HY-N0519, LMPK12050056, s9038, 3',7-dihydroxy-4'-methoxylisoflavone, AKOS015896719, AC-8043, CS-3715, EBC-465066, FC10038, NCGC00169494-01, LS-14468, SMR000440659, DB-045290, C01562, CALYCOSIN (CONSTITUENT OF ASTRAGALUS) [DSC], Q5024637, BRD-K05039497-001-01-6, B0005-464342
Theoretical properties:
molecular_formula: C16H12O5
molecular_weight: 284.26 g/mol
exact_mass: 284.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: White to off-white powder
color: White to off-white powder
solubility: In methanol, 1 mg/mL, clear, colorless
Descriptions:
pubchem: Calycosin is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position. It has a role as an antioxidant and a metabolite. It is a member of 4'-methoxyisoflavones and a member of 7-hydroxyisoflavones. It is functionally related to an isoflavone. It is a conjugate acid of a calycosin(1-).
chebi: A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone which is substituted by an additional hydroxy group at the 3' position and a methoxy group at the 4' position.
chembl: CALYCOSIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Calycosin is an O-methylated isoflavone. It can be isolated from Astragalus membranaceus Bge. var. mongholicus and Trifolium pratense L. (red clover).
Compound: Pseudobaptigenin
SMILES: O=c1c(-c2cc3OCOc3cc2)coc4c1ccc(c4)O
InChIKey: KNJNBKINYHZUGC-UHFFFAOYSA-N
Synonyms: Pseudobaptigenin, 90-29-9, Psi-baptigenin, 3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-4-one, 78RRL4HLL9, NSC-100796, CHEBI:8602, 4H-1-Benzopyran-4-one, 3-(1,3-benzodioxol-5-yl)-7-hydroxy-, DTXSID70237982, RefChem:47105, DTXCID20160473, .psi.-Baptigenin, pseudobaptogenin, 3-(benzo[d][1,3]dioxol-5-yl)-7-hydroxy-4H-chromen-4-one, PSEUDOBABTIGEN, 7-Hydroxy-3',4'-methylenedioxyisoflavone, 3-(1,3-benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one, 3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one, 7-Hydroxy-3', 4'-methylenedioxyisoflavone, CHEMBL486176, 7-Hydroxy-3',4'-(methylenedioxy)-Isoflavone, NSC100796, 3-(2H-1,3-benzodioxol-5-yl)-7-hydroxy-4H-chromen-4-one, 3-(1,3-benzodioxol-5-yl)-7-hydroxy-chromen-4-one, UNII-78RRL4HLL9, psedobaptigenin, pseudopaptigenin, y-Baptigenin, NSC 100796, pseudobaptisin aglycone, Spectrum_001748, Spectrum4_001241, Spectrum5_001868, 7-hydroxy-3',4'-(methylenedioxy)isoflavone, PSEUDOBAPTIGENIN(RG), SCHEMBL73016, KBioGR_001762, KBioSS_002228, PSEUDOBAPTIGENIN [MI], orb1737438, KBio2_002228, KBio2_004796, KBio2_007364, Isoflavone,4'-(methylenedioxy)-, BDBM50299414, CCG-40053, HY-N10616, LMPK12050053, AKOS000277200, EBC-617697, FP65443, CS-0618346, N13311, Q7254529, 3-(1,3-dioxaindan-5-yl)-7-hydroxy-4H-chromen-4-one, 4H-1-Benzopyran-4-one,3-benzodioxol-5-yl)-7-hydroxy-, 3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one, 9CI, 3-(2H-1,3-Benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one, 3-(1,3-Benzodioxol-5-yl)-7-hydroxy-4H-1-benzopyran-4-one; ?-Baptigenin
Theoretical properties:
molecular_formula: C16H10O5
molecular_weight: 282.25 g/mol
exact_mass: 282.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 65 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 296 - 298 °C
Descriptions:
pubchem: Pseudobaptigenin is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group. It has a role as an antiprotozoal drug and a plant metabolite. It is a member of benzodioxoles and a member of 7-hydroxyisoflavones. It is a conjugate acid of a pseudobaptigenin(1-).
chebi: A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone and in which the phenyl group at position 3 is replaced by a 1,3-benzodioxol-5-yl group.
chembl: PSEUDOBAPTOGENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pseudobaptigenin is an isoflavone, a type of flavonoid. It can be isolated in Trifolium pratense (red clover).
Compound: Luteone
SMILES: O=c1c2c(O)c(c(O)cc2occ1-c3c(O)cc(O)cc3)CC=C(C)C
InChIKey: MMPVAPMCVABQPS-UHFFFAOYSA-N
Synonyms: Luteone, Luteone (isoflavone), UNII-FU3E0232IF, FU3E0232IF, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, CHEBI:27917, DTXSID00194574, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-, 6-isopentenyl-2'-hydroxygenistein, RefChem:41762, DTXCID40117065, 41743-56-0, 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one, uncinanone A, Luteone?, CHEMBL549617, MEGxp0_000744, SCHEMBL1667408, ACon1_000606, GLXC-17705, HY-N3353, LMPK12050287, AKOS032948669, FS-9882, NCGC00168918-01, FL137885, DB-050801, 5,7,2',4'-Tetrahydroxy-6-prenylisoflavone, CS-0023971, H50602, Q6705431, BRD-K34029608-001-01-8, B0005-117275, 3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI, 3-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one
Theoretical properties:
molecular_formula: C20H18O6
molecular_weight: 354.4 g/mol
exact_mass: 354.11033829 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 225 - 227 °C
Descriptions:
pubchem: Luteone is a member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 6. It has a role as a metabolite.
chebi: A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 6.
chembl: UNCINANONE A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Luteone may refer to:

Luteone (isoflavone), a prenylated isoflavone found in the pods of Laburnum anagyroides.
Luteone (terpenoid), a twenty-three carbon terpenoid from the dorid nudibranch Cadlina luteomarginata.
Compound: Isoprunetin
SMILES: O=c1c2c(occ1-c3ccc(O)cc3)cc(O)cc2OC
InChIKey: YSINCDVRUMTOPK-UHFFFAOYSA-N
Synonyms: Isoprunetin, 4569-98-6, 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-, 5--O-Methylgenistein, 7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-1-benzopyran-4-one, DTXSID00196598, RefChem:792268, DTXCID40119089, 5-O-Methylgenistein, 7-Hydroxy-3-(4-hydroxyphenyl)-5-methoxy-4H-chromen-4-one, 5-methoxydaidzein, 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one, Q2UG76ML8U, UNII-Q2UG76ML8U, 4',7-Dihydroxy-5-methoxyisoflavone, MLS000877004, MEGxp0_000246, orb1683424, SCHEMBL2146848, CHEMBL1479463, SCHEMBL29929580, ACon1_000367, HMS2270K04, EAA56998, HY-N9134, LMPK12050338, AKOS030553485, Isoprunetin, >=95% (LC/MS-ELSD), NCGC00169144-01, SMR000440622, CS-0158830, NS00097259, ISOFLAVONE, 4',7-DIHYDROXY-5-METHOXY-, Q4639636, BRD-K92298498-001-01-1, 7-hydroxy-3-(4-hydroxyphenyl)-5-methoxy-chromen-4-one
Theoretical properties:
molecular_formula: C16H12O5
molecular_weight: 284.26 g/mol
exact_mass: 284.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-O-Methylgenistein is an O-methylated isoflavone. It can be found in Ormosia excelsa, a tropical legume.
Compound: Alpinumisoflavone
SMILES: O=c1c2c(O)c3c(OC(C)(C)C=C3)cc2occ1-c4ccc(O)cc4
InChIKey: RQAMSFTXEFSBPK-UHFFFAOYSA-N
Synonyms: Alpinumisoflavone, 34086-50-5, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one, 6Q33HOF94Z, DTXSID00187683, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethylpyrano(3,2-g)chromen-6-one, RefChem:915584, DTXCID60110174, 5-hydroxy-7-(p-hydroxyphenyl)-2,2-dimethyl-2H-6H-benzodipyran-6-one, Alpinum Isoflavone, CHEMBL238628, 5-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-2h,6h-benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one, UNII-6Q33HOF94Z, alpiumisoflavone, SCHEMBL571695, CHEBI:69746, GLXC-17501, HY-N2857, BDBM50200542, LMPK12050202, NSC775898, AKOS032962128, FS-9772, NSC-775898, DA-50361, XA161646, H20528, AO-166/21204009, Q4735614, B0005-188629, 2H,6H-Benzodipyran-6-one, 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-, 5-Hydroxy-7-(p-hydroxyphenyl)-2,2-dimethyl-2H,6H-benzodipyran-6-one, 5-hydroxy-3-(4-hydroxy-phenyl)-8,8-dimethyl-8H-pyrano[3,2-g]chromen-4-one, 5-HYDROXY-3-(4-HYDROXYPHENYL)-8,8-DIMETHYLPYRANO(3,2-G)CHROMEN-4-ONE, 5-hydroxy-7-(4-hydroxyphenyl)-2,2- dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 5-Hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl- 2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 2H,6H-Benzo[1,2-b:5,4-b']dipyran-6-one, 5-hydroxy-7-(p-hydroxyphenyl)-2,2-dimethyl-(8CI), InChI=1/C20H16O5/c1-20(2)8-7-13-15(25-20)9-16-17(18(13)22)19(23)14(10-24-16)11-3-5-12(21)6-4-11/h3-10,21-22H,1-2H
Theoretical properties:
molecular_formula: C20H16O5
molecular_weight: 336.3 g/mol
exact_mass: 336.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpinumisoflavone is a member of isoflavanones. It has a role as a metabolite.
chembl: ALPINUMISOFLAVONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Alpinumisoflavone is a pyranoisoflavone, a type of isoflavone.
Compound: Karanjachromene
SMILES: O=c1c(OC)c(oc2c1ccc3c2C=CC(O3)(C)C)-c4ccccc4
InChIKey: QCLBGWSAIHOGCA-UHFFFAOYSA-N
Synonyms: Karanjachromene, Pongaflavone, 4J8H5LNY6T, 38070-93-8, 3-methoxy-8,8-dimethyl-2-phenylpyrano[2,3-f]chromen-4-one, 3-methoxy-8,8-dimethyl-2-phenylpyrano(2,3-f)chromen-4-one, RefChem:924082, UNII-4J8H5LNY6T, 3-Methoxy-8,8-dimethyl-2-phenylpyrano(2,3-f)chromen-4(8H)-one, 3-Methoxy-8,8-dimethyl-2-phenyl-4H,8H-benzo(1,2-b:3,4-b')dipyran-4-one, 2-Phenyl-3-methoxy-8,8-dimethyl-4H,8H-benzo(1,2-b:3,4-b')dipyran-4-one, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 3-methoxy-8,8-dimethyl-2-phenyl-, 2-PHENYL-3-METHOXY-8,8-DIMETHYL-4H,8H-BENZO[1,2-B:3,4-B']DIPYRAN-4-ONE, 4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 3-methoxy-8,8-dimethyl-2-phenyl-, CHEMBL2204384, SCHEMBL29720874, QCLBGWSAIHOGCA-UHFFFAOYSA-, DTXSID701029319, LMPK12111544, DB-261393, Q6368483, 3-Methoxy-8,8-dimethyl-2-phenyl-4H,8H-pyrano[2,3-f]chromen-4-one, InChI=1/C21H18O4/c1-21(2)12-11-14-16(25-21)10-9-15-17(22)20(23-3)18(24-19(14)15)13-7-5-4-6-8-13/h4-12H,1-3H3
Theoretical properties:
molecular_formula: C21H18O4
molecular_weight: 334.4 g/mol
exact_mass: 334.12050905 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 44.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: KARANJACHROMENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Karanjachromene is a pyranoflavonol, a type of flavonol. It is a fluorescent pyranoflavonoid isolated from the seed oil of Millettia pinnata.
Compound: Ezlopitant
SMILES: O(c1c(cc(C(C)C)cc1)CN[C@@H]2[C@@H](N3CCC2CC3)C(c4ccccc4)c5ccccc5)C
InChIKey: XPNMCDYOYIKVGB-CONSDPRKSA-N
Synonyms: Ezlopitant, 147116-64-1, CJ-11974, 3L098A8MPY, CJ-11,974, CJ-11, 974, DTXSID601318557, 1-Azabicyclo(2.2.2)octan-3-amine, 2-(diphenylmethyl)-N-((2-methoxy-5-(1-methylethyl)phenyl)methyl)-, (2S-cis)-, (2S,3S)-2-(Diphenylmethyl)-3-((5-isopropyl-2-methoxybenzyl)amino)quinuclidine, (2S,3S,4S)-2-diphenylmethyl-3-(5-isopropyl-2-methoxybenzylamino)-1-azabicyclo(2.2.2)octane, (2S,3S)-2-(Diphenylmethyl)-3-[(5-isopropyl-2-methoxybenzyl)amino]quinuclidine, (7S,8S)-7-(di(phenyl)methyl)-N-((2-methoxy-5-propan-2-ylphenyl)methyl)-1-azabicyclo(2.2.2)octan-8-amine, (7S,8S)-7-[di(phenyl)methyl]-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-8-amine, EZLOPITANTUM, RefChem:921431, DTXCID801748364, (2S,3S)-2-(Diphenylmethyl)-3-((5-isopropyl-2-methoxy-benzyl)amino)quinuclidine, 2-diphenylmethyl-3-(5-isopropyl-2-methoxybenzylamino)-1-azabicyclo(2.2.2)octane, (2S,3S)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine, CHEMBL515966, (2S,3S)-2-(Diphenylmethyl)-N-[[2-methoxy-5-(1-methylethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine, Ezlopitant (USAN/INN), Ezlopitant [USAN:INN], UNII-3L098A8MPY, EZLOPITANT [INN], EZLOPITANT [USAN], SCHEMBL383011, GTPL5751, orb1819176, SCHEMBL9069731, BDBM50262567, EX-A10807, CJ11974, CJ 11974, HY-106982, CS-0027059, NS00116150, D04122, Q1386050, ((2S,3S)-2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(5-isopropyl-2-methoxy-benzyl)-amine, (2S,3S)-2-(Diphenylmethyl)-N-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}-1-azabicyclo[2.2.2]octan-3-amine, 1-Azabicyclo[2.2.2]octan-3-amine, 2-(diphenylmethyl)-N-[[2-methoxy-5-(1-methylethyl)phenyl]methyl]-, (2S,3S)-
Theoretical properties:
molecular_formula: C31H38N2O
molecular_weight: 454.6 g/mol
exact_mass: 454.298413840 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 34
topological_polar_surface_area: 24.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: EZLOPITANT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ezlopitant (INN, code name CJ-11,974) is an NK1 receptor antagonist. It has antiemetic and antinociceptive effects. Pfizer was developing ezlopitant for the treatment of irritable bowel syndrome but it appears to have been discontinued.
Compound: Centaureidin
SMILES: O=c1c(OC)c(oc2c1c(O)c(OC)c(O)c2)-c3cc(O)c(OC)cc3
InChIKey: BZXULYMZYPRZOG-UHFFFAOYSA-N
Synonyms: Centaureidin, 17313-52-9, Desmethoxycentaureidine, 5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavone, NSC-106969, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-, 548R7290J9, CHEBI:69356, DTXSID50169530, RefChem:124333, DTXCID6092021, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one, CHEMBL77552, MLS002701956, MFCD09752779, 5,7-Dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)-3,6-dimethoxy-chromen-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-1-benzopyran-4-one, centaureidine, UNII-548R7290J9, NSC106969, NSC 106969, SCHEMBL9953, orb1991228, cid_5315773, BDBM50064891, LMPK12113000, ZINC03871987, AKOS027326559, quercetagetin 3,6,4'-trimethyl ether, FS-7021, SMR001565538, 6-hydroxyquercetin 3,6,4''-trimethyl ether, 5,7,3''-trihydroxy-3,6-4''-trimethoxyflavone, 5\,7\,3'-Trihydroxy-3\,6\,4'-trimethoxyflavone, Q5059026, NCGC00385612-01!5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one
Theoretical properties:
molecular_formula: C18H16O8
molecular_weight: 360.3 g/mol
exact_mass: 360.08451746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Centaureidin is a trihydroxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii and Athroisma proteiforme. It has a role as an antineoplastic agent, a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor and a plant metabolite. It is a trihydroxyflavone and a trimethoxyflavone.
chebi: A trihydroxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6 and 4' have been replaced by methoxy groups. It has been isolated from <em>Eremophila mitchellii</em> and <em>Athroisma proteiforme</em>.
chembl: CENTAUREIDIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Centaureidin is an O-methylated flavonol. It can be isolated from Tanacetum microphyllum, Achillea millefolium, Brickellia veronicaefolia, Bidens pilosa and Polymnia fruticosa.
Compound: brickellin
SMILES: O=c1c(OC)c(oc2c1c(O)c(OC)c(OC)c2)-c3c(O)cc(OC)c(c3)OC
InChIKey: USWPTYUGAMOLAB-UHFFFAOYSA-N
Synonyms: brickellin, MQ8CVA2BQ4, UNII-MQ8CVA2BQ4, 90357-63-4, 5-Hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 5-hydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6,7-trimethoxy-, CHEMBL484666, DTXSID50551638, LMPK12113062, 5,2'-dihydroxy-3,6,7,4',5'-penta-methoxyflavone, Q4965995
Theoretical properties:
molecular_formula: C20H20O9
molecular_weight: 404.4 g/mol
exact_mass: 404.11073221 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 6
heavy_atom_count: 29
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BRICKELLIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Brickellin is an O-methylated flavonol. It can be found in Brickellia veronicifolia.
Compound: Ermanin
SMILES: O=c1c(OC)c(oc2c1c(O)cc(c2)O)-c3ccc(OC)cc3
InChIKey: RJCJVIFSIXKSAH-UHFFFAOYSA-N
Synonyms: Ermanin, 20869-95-8, 5,7-Dihydroxy-3,4'-dimethoxyflavone, 5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)chromen-4-one, Kaempferol 3,4'-di-O-methyl ether, NSC-31882, 850D90YJN3, 5,7-Dihydroxy-3-methoxy-2-(4-methoxyphenyl)-4-benzopyrone, DTXSID90174986, RefChem:921126, DTXCID8097477, 5,6-dihydroxy-3,4'-dimethoxyflavone, 244-093-8, 5,7-Dihydroxy-3-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one, 3,4'-Dimethoxychrysin, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)-, Kaempferol-3,4'-dimethylether, Kaempferol-3,4'-dimethyl ether, 3,4'-dimethylkaempferol, NSC31882, CHEMBL309061, Kaempferol 3,4'-dimethyl ether, 5,7-Dihydroxy-3-methoxy-2-(4-methoxy-phenyl)-chromen-4-one, 3,4'-dimethoxy-5,7-dihydroxyflavone, 5,7-dihydroxy-3-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 3,4'-O-dimethylkaempferol, Chrysin,4'-dimethoxy-, 3,4'-dimethoxykaempferol, Chrysin, 3,4'-dimethoxy-, UNII-850D90YJN3, MEGxp0_000250, orb1684618, SCHEMBL2875089, CHEBI:146142, HY-N3848, EINECS 244-093-8, BDBM50240619, LMPK12112697, NSC 31882, kaempferol-3,4''-di-O-methyl ether, AKOS015963884, EBC-516075, FK66303, FS-9547, 5,7-dihydroxy-3,4''-dimethoxyflavone, NCI60_002742, DB-045411, CS-0024327, NS00026755, G85790, Q3056707, 5,7-Dihydroxy-3-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one #
Theoretical properties:
molecular_formula: C17H14O6
molecular_weight: 314.29 g/mol
exact_mass: 314.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 85.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3,4'-dimethylkaempferol is a dimethoxyflavone that is kaempferol in which the hydroxy groups at position 3 and 4' have been replaced by methoxy groups. It is a component of bee glue and isolated from several plant species including Tanacetum microphyllum. It has a role as an antineoplastic agent, an antimycobacterial drug, an anti-inflammatory agent, an apoptosis inducer and a plant metabolite. It is a dimethoxyflavone and a dihydroxyflavone. It is functionally related to a kaempferol.
chebi: A dimethoxyflavone that is kaempferol in which the hydroxy groups at position 3 and 4' have been replaced by methoxy groups. It is a component of bee glue and isolated from several plant species including <em>Tanacetum microphyllum</em>.
chembl: ERMANIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ermanin is an O-methylated flavonol. It was isolated from Tanacetum microphyllum.