7,4'-Dihydroxy-3'-methoxyflavan
PubChem CID: 14157887
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| Compound Synonyms | 7,4'-Dihydroxy-3'-methoxyflavan, (2S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol, SCHEMBL3693283, CHEBI:180154, LMPK12020245, (+/-)-7,4'-Dihydroxy-3'-methoxyflavan, (2S)-2-(4-hydroxy-3-methoxy-phenyl)chroman-7-ol, 95587-88-5 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJBQOEWAEONRFS-AWEZNQCLSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.466 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.212 |
| Compound Name | 7,4'-Dihydroxy-3'-methoxyflavan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7743599999999993 |
| Inchi | InChI=1S/C16H16O4/c1-19-16-8-11(3-6-13(16)18)14-7-4-10-2-5-12(17)9-15(10)20-14/h2-3,5-6,8-9,14,17-18H,4,7H2,1H3/t14-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Draco (Plant) Rel Props:Source_db:cmaup_ingredients