rel-(-)-(7S,7'R,8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,7'-epoxylignan
PubChem CID: 53359707
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| Compound Synonyms | CHEBI:68166, rel-(-)-(7S,7'R,8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,7'-epoxylignan, CHEMBL1812793, Q27136657, rel-4-[(2R,3R,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | KBIHHHDCLJQNHG-YGGHMXSPSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | rel-(-)-(7S,7'R,8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,7'-epoxylignan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.173 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 4-[(2R,3R,4S,5S)-5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.49137348888889 |
| Inchi | InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3/t11-,12+,20-,21+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C |
| Xlogp | 3.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H26O6 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients