(-)-(7R,8R,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,9'-epoxylignan
PubChem CID: 53359708
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| Compound Synonyms | CHEBI:68167, (-)-(7R,8R,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,9'-epoxylignan, CHEMBL1812794, Q27136658, 4-{[(3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-methyloxolan-3-yl]methyl}-2,6-dimethoxyphenol |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[[(3R,4R,5R)-5-(4-hydroxy-3-methoxyphenyl)-4-methyloxolan-3-yl]methyl]-2,6-dimethoxyphenol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Is Pains | False |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DHWYNFQVHPLJKU-PYDTXJQDSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (-)-(7R,8R,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxy-7,9'-epoxylignan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.35607348888889 |
| Inchi | InChI=1S/C21H26O6/c1-12-15(7-13-8-18(25-3)20(23)19(9-13)26-4)11-27-21(12)14-5-6-16(22)17(10-14)24-2/h5-6,8-10,12,15,21-23H,7,11H2,1-4H3/t12-,15+,21-/m1/s1 |
| Smiles | C[C@@H]1[C@H](CO[C@H]1C2=CC(=C(C=C2)O)OC)CC3=CC(=C(C(=C3)OC)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients