Fisetinidol
PubChem CID: 442397
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| Compound Synonyms | Fisetinidol, 490-49-3, CHEBI:5066, 3,7,3',4'-Tetrahydroxyflavan, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol, (-)-Fisetinidol, Spectrum_001710, SpecPlus_000717, Spectrum2_000423, Spectrum3_000237, Spectrum4_001574, Spectrum5_000228, C09735, BSPBio_001913, KBioGR_002128, KBioSS_002190, SPECTRUM210014, DivK1c_006813, SPBio_000406, SCHEMBL1851553, CHEMBL3039234, KBio1_001757, KBio2_002190, KBio2_004758, KBio2_007326, KBio3_001413, DTXSID401028831, CCG-38683, LMPK12020013, NCGC00178911-01, Q5454456, (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,7-chromanediol, (2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,7-diol, BRD-K89853519-001-01-3, 2H-1-Benzopyran-3,7-diol,2-(3,4-dihydroxyphenyl)-3,4-dihydro-,(2R,3S)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | Occcccc6)O[C@@H][C@H]C6)O))cccccc6)O))O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,7-diol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccccc3O2)cc1 |
| Inchi Key | VFZYLYJWCROVLO-DZGCQCFKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (-)-fisetinidol, fisetinidol |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | Fisetinidol |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| 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 |
| Inchi | InChI=1S/C15H14O5/c16-10-3-1-8-5-13(19)15(20-14(8)7-10)9-2-4-11(17)12(18)6-9/h1-4,6-7,13,15-19H,5H2/t13-,15+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C=CC(=C2)O)C3=CC(=C(C=C3)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Colophospermum Mopane (Plant) Rel Props:Reference:ISBN:9788172362133 - 2. Outgoing r'ship
FOUND_INto/from Vateria Indica (Plant) Rel Props:Reference:ISBN:9788185042053