3'-O-Methylequol
PubChem CID: 131753179
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| Compound Synonyms | 3'-O-Methylequol, (3S)-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol, CHEMBL4075871, CHEBI:174585, DTXSID701341652 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Description | A polyphenol metabolite detected in biological fluids [PhenolExplorer] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMADVHDZKAZTNF-GFCCVEGCSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.307 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.238 |
| Compound Name | 3'-O-Methylequol |
| 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 | -3.6924599999999996 |
| Inchi | InChI=1S/C16H16O4/c1-19-16-7-10(3-5-14(16)18)12-6-11-2-4-13(17)8-15(11)20-9-12/h2-5,7-8,12,17-18H,6,9H2,1H3/t12-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2CC3=C(C=C(C=C3)O)OC2)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients