3,4-Dihydro-2-(4-hydroxyphenyl)-2h-1-benzopyran-3,4,7,8-tetrol
PubChem CID: 5317352
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| Compound Synonyms | 3,4-dihydro-2-(4-hydroxyphenyl)-2h-1-benzopyran-3 ,4,7,8-tetrol |
|---|---|
| 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))COccCC6O))O))cccc6O))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 | 356.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,4,7,8-tetrol |
| Prediction Hob | 1.0 |
| 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 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSZRJOLRIBESNT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2 |
| Logs | -3.12 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.821 |
| Synonyms | fistucacidin |
| Esol Class | Soluble |
| Functional Groups | CO, cO, cOC |
| Compound Name | 3,4-Dihydro-2-(4-hydroxyphenyl)-2h-1-benzopyran-3,4,7,8-tetrol |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -2.4123373428571426 |
| Inchi | InChI=1S/C15H14O6/c16-8-3-1-7(2-4-8)14-13(20)11(18)9-5-6-10(17)12(19)15(9)21-14/h1-6,11,13-14,16-20H |
| Smiles | C1=CC(=CC=C1C2C(C(C3=C(O2)C(=C(C=C3)O)O)O)O)O |
| Nring | 3.0 |
| 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 Cassia Fistula (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172360481; ISBN:9788172363178 - 2. Outgoing r'ship
FOUND_INto/from Fissistigma Polyanthum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all