3,4-Dihydro-2-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol
PubChem CID: 3500616
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| Compound Synonyms | 4',7-Flavandiol, 3,4-Dihydro-2-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol, CHEMBL508033, 494-48-4, 2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(4-hydroxyphenyl)-, 74'-Dihydroxyflavan, 7,4''-Dihydroxyflavan, (2S)-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol, 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol, SCHEMBL2960172, DTXSID001218074, BDBM50241625 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14555, P31482, P14423, P00591 |
| Iupac Name | 2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YXMLGIGHGPSEKA-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.327 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.102 |
| Compound Name | 3,4-Dihydro-2-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| 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 |
| Smiles | C1CC2=C(C=C(C=C2)O)OC1C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Broussonetia Kazinoki (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Taxus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all