7-Hydroxy-3',4'-methylenedioxyflavan
PubChem CID: 466078
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| Compound Synonyms | 7-Hydroxy-3',4'-methylenedioxyflavan, (2S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-ol, 7-H-MDF, 7-Hydroxy-3',4'-(methylenedioxy)flavan, CHEMBL407133, LMPK12020248, 2-benzo[d]1,3-dioxolan-5-ylchroman-7-ol, (2S)-2-(1,3-benzodioxol-5-yl)chroman-7-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC(C3CCC4CCCC4C3)CCC2C1 |
| Np Classifier Class | Flavans |
| Deep Smiles | Occcccc6)O[C@@H]CC6))cccccc6)OCO5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC2OC(C3CCC4OCOC4C3)CCC2C1 |
| Classyfire Subclass | Hydroxyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCC(c1ccc3c(c1)OCO3)O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGOAORIWKTZFLK-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.25 |
| Logs | -4.645 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.298 |
| Synonyms | 7- hydroxy-3', 4' (methylenedioxy) flavan, 7-hydroxy-3',4'-(methylenedioxy)-flavan, 7-hydroxy-3',4'-(methylenedioxy)flavan, 7-hydroxy-3',4'-methylenedioxyflavone, flavan, 7-hydroxy-3' 4'-methylenedioxy |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, cO, cOC |
| Compound Name | 7-Hydroxy-3',4'-methylenedioxyflavan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| 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 | -3.9538607999999993 |
| Inchi | InChI=1S/C16H14O4/c17-12-4-1-10-2-5-13(20-15(10)8-12)11-3-6-14-16(7-11)19-9-18-14/h1,3-4,6-8,13,17H,2,5,9H2/t13-/m0/s1 |
| Smiles | C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC4=C(C=C3)OCO4 |
| Nring | 4.0 |
| 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 Dalbergia Lanceolaria (Plant) Rel Props:Reference:ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Iryanthera Lancifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Pyrolirion Flavum (Plant) Rel Props:Reference:ISBN:9788185042138 - 4. Outgoing r'ship
FOUND_INto/from Terminalia Bellirica (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279