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Pratensein

PubChem CID: 5281803

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Compound Synonyms Pratensein, 2284-31-3, 3'-hydroxybiochanin A, 4776B compound, 3'-hydroxy-biochanin A, 5,7,3'-trihydroxy-4'-methoxyisoflavone, UNII-D2CF8CJ6AP, D2CF8CJ6AP, CHEBI:8359, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one, 3',5,7-trihydroxy-4'-methoxyisoflavone, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one, 5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, MT-8, DTXSID60177388, pratensin, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-, 4'-methoxy-3',5,7-trihydroxyisoflavone, PRATENSEIN [MI], Orobol-4'-methyl ether, SCHEMBL73557, CHEMBL252904, DTXCID4099879, GTPL11857, HY-N7981, LMPK12050265, AKOS040760647, FP45953, MS-24320, CS-0138918, E88870, Q3401397
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CCC1C1CCCCC1
Np Classifier Class Isoflavones
Deep Smiles COcccccc6O)))ccoccc6=O))cO)ccc6)O
Heavy Atom Count 22.0
Classyfire Class Isoflavonoids
Description Constituent of Cicer arietinum (chickpea). 3'-Hydroxybiochanin A is found in peanut, chickpea, and pulses.
Scaffold Graph Node Level OC1C(C2CCCCC2)COC2CCCCC21
Classyfire Subclass O-methylated isoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 462.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)chromen-4-one
Prediction Hob 1.0
Class Isoflavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.6
Superclass Phenylpropanoids and polyketides
Subclass O-methylated isoflavonoids
Gsk 4 400 Rule True
Molecular Formula C16H12O6
Scaffold Graph Node Bond Level O=c1c(-c2ccccc2)coc2ccccc12
Prediction Swissadme 0.0
Inchi Key FPIOBTBNRZPWJW-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.0625
Logs -3.574
Rotatable Bond Count 2.0
State Solid
Logd 2.579
Synonyms 3'-Hydroxy-biochanin a, 3'-Hydroxybiochanin A, 3',5,7-Trihydroxy-4'-methoxyisoflavone, 5,7-Dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, 5,7,3'-Trihydroxy-4'-methoxyisoflavone, Pratensein, Pratensin, 3'-Hydroxybiochanin a, 4776b Compound, 4'-Methoxy-3',5,7-trihydroxyisoflavone, 3-hydroxybiochanin a, pratensein
Substituent Name 4p-o-methylisoflavone, Hydroxyisoflavonoid, Isoflavone, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Resorcinol, Phenol ether, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Moderately soluble
Functional Groups c=O, cO, cOC, coc
Compound Name Pratensein
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 300.063
Formal Charge 0.0
Monoisotopic Mass 300.063
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 300.26
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.273331018181818
Inchi InChI=1S/C16H12O6/c1-21-13-3-2-8(4-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
Smiles COC1=C(C=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 3'-hydroxy,4'-methoxyisoflavonoids
Np Classifier Superclass Isoflavonoids