(3R,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
PubChem CID: 44566587
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| Compound Synonyms | CHEMBL517144 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BVHIKUCXNBQDEM-GKCIPKSASA-N |
| Fcsp3 | 0.4 |
| Logs | -3.502 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.848 |
| Compound Name | (3R,4S,5R)-5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2972998888888894 |
| Inchi | InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3/t14-,19-,20-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@@]2(CO[C@H]([C@@H]2CO)C3=CC(=C(C=C3)O)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cytisus Austriacus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stereospermum Personatum (Plant) Rel Props:Source_db:cmaup_ingredients