(2S,3R,4S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol
PubChem CID: 12305025
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| Compound Synonyms | (-)-LEUCOFISETINIDIN, 34620-73-0, ent-Fisetinidol-4beta-ol, Leuco-fisetinidin, (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7-triol, (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol, DTXSID40393165, CHEBI:196284, LMPK12020181, (2S,3R,4S)-2-(3,4-dihydroxyphenyl)chroman-3,4,7-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavandiols (Leucoanthocyanidins) |
| Deep Smiles | Occcccc6)O[C@H][C@@H][C@H]6O))O))cccccc6)O))O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3R,4S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7-triol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O6 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccccc3O2)cc1 |
| Inchi Key | OFZBQQUVMQGHDJ-ZNMIVQPWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (-)-leucofisetinidin |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | (2S,3R,4S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H14O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,13-20H/t13-,14+,15-/m0/s1 |
| Smiles | C1=CC(=C(C=C1[C@H]2[C@@H]([C@H](C3=C(O2)C=C(C=C3)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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