7,4'-Dihydroxyflavan
PubChem CID: 158280
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| Compound Synonyms | 7,4'-Dihydroxyflavan, 82925-54-0, (2S)-7,4'-dihydroxyflavan, (S)-2-(4-Hydroxyphenyl)chroman-7-ol, CHEBI:2246, 2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(4-hydroxyphenyl)-, (2S)-, C09641, (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol, CHEMBL463168, SCHEMBL6822846, (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol, DTXSID50232091, YXMLGIGHGPSEKA-AWEZNQCLSA-N, LMPK12020233, Q27105592 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Flavans |
| Deep Smiles | Occcccc6))[C@@H]CCccO6)cccc6))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Hydroxyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P11511 |
| Iupac Name | (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O3 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccccc3O2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXMLGIGHGPSEKA-AWEZNQCLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -3.355 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.09 |
| Synonyms | 4',7-dihydroxyflavan, 4',7-dihydroxyflavone, flavan,4',7-dihydroxy |
| Esol Class | Soluble |
| Functional Groups | cO, cOC |
| Compound Name | 7,4'-Dihydroxyflavan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| 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 | -3.7224321333333332 |
| Inchi | InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2/t14-/m0/s1 |
| Smiles | C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC=C(C=C3)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 Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Latifolia (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 5. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279