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3,9-Dihydroxypterocarpan

PubChem CID: 162933

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Compound Synonyms 3,9-Dihydroxypterocarpan, 61135-91-9, (6aR,11aR)-3,9-Dihydroxypterocarpan, CHEMBL1098413, CHEBI:15648, (6aR,11aR)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol, (6aR-cis)-6a,11a-Dihydro-6H-benzofuro(3,2-c)(1)benzopyran-3,9-diol, (6aR,11aR)-6a,11a-dihydro-6H-benzo[4,5]furo[3,2-c]chromene-3,9-diol, C04271, (-)-3,9-dihydroxypterocarpan, DTXSID80210024, BDBM50317431, AKOS032948673, FS-8871, CS-0149031, Q27098166, 6H-Benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-, (6aR-cis)-, (1R,10R)-8,17-dioxatetracyclo[8.7.0.0?,?.0??,??]heptadeca-2,4,6,11,13,15-hexaene-5,14-diol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 58.9
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CC1C3CCCCC3CCC21
Np Classifier Class Pterocarpan
Deep Smiles Occcccc6)OC[C@@H][C@H]6Occ5cccc6)O
Heavy Atom Count 19.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level C1CCC2C(C1)OC1C3CCCCC3OCC21
Classyfire Subclass Furanoisoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 347.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Uniprot Id P10481, P0C6E9
Iupac Name (6aR,11aR)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.3
Gsk 4 400 Rule True
Molecular Formula C15H12O4
Scaffold Graph Node Bond Level c1ccc2c(c1)OC1c3ccccc3OCC21
Prediction Swissadme 0.0
Inchi Key ODMIEGVTNZNSLD-WFASDCNBSA-N
Silicos It Class Soluble
Fcsp3 0.2
Logs -3.739
Rotatable Bond Count 0.0
Logd 2.773
Synonyms demethylmedicarpin
Esol Class Soluble
Functional Groups cO, cOC
Compound Name 3,9-Dihydroxypterocarpan
Prediction Hob Swissadme 0.0
Exact Mass 256.074
Formal Charge 0.0
Monoisotopic Mass 256.074
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 256.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.4333618210526313
Inchi InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1
Smiles C1[C@@H]2[C@H](C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids