This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

(+)-Vestitol

PubChem CID: 177149

Connections displayed (default: 10).
Loading graph...

Compound Synonyms (+)-Vestitol, (3S)-Vestitol, 20879-05-4, Vestitol, Vestitol, (+)-, YRP165YV4N, (S)-Vestitol, CHEBI:9971, UNII-YRP165YV4N, (3S)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol, 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(2-hydroxy-4-methoxyphenyl)-, (3S)-, (3S)-3,4-Dihydro-3-(2-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-7-ol, 2',7-ISOFLAVANDIOL, 4'-METHOXY-, (S)-(+)-, (3S)-3-(2-hydroxy-4-methoxyphenyl)chroman-7-ol, CHEMBL252913, SCHEMBL13829404, DTXSID10943131, LMPK12080026, Q27108542, 3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol, (3S)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
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 C1CCC(C2CCC3CCCCC3C2)CC1
Np Classifier Class Isoflavanones
Deep Smiles COcccccc6)O))[C@H]COccC6)cccc6)O
Heavy Atom Count 20.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level C1CCC(C2COC3CCCCC3C2)CC1
Classyfire Subclass O-methylated isoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 322.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id n.a.
Iupac Name (3S)-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.9
Gsk 4 400 Rule True
Molecular Formula C16H16O4
Scaffold Graph Node Bond Level c1ccc(C2COc3ccccc3C2)cc1
Prediction Swissadme 0.0
Inchi Key XRVFNNUXNVWYTI-LLVKDONJSA-N
Silicos It Class Moderately soluble
Fcsp3 0.25
Logs -3.257
Rotatable Bond Count 2.0
Logd 3.362
Synonyms vestitol
Esol Class Soluble
Functional Groups cO, cOC
Compound Name (+)-Vestitol
Prediction Hob Swissadme 0.0
Exact Mass 272.105
Formal Charge 0.0
Monoisotopic Mass 272.105
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 272.29
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.6924599999999996
Inchi InChI=1S/C16H16O4/c1-19-13-4-5-14(15(18)8-13)11-6-10-2-3-12(17)7-16(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3/t11-/m1/s1
Smiles COC1=CC(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Isoflavonoids