(+)-(8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxylignan
PubChem CID: 53359576
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| Compound Synonyms | CHEBI:68161, (+)-(8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxylignan, 4-[(2R,3S)-4-(4-Hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenol, 4-((2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl)-2,6-dimethoxyphenol, CHEMBL1812788, Q27136652 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2,6-dimethoxyphenol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Is Pains | False |
| Molecular Formula | C21H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFMUBOWRQZASFJ-UONOGXRCSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (+)-(8S,8'R)-4,4'-dihydroxy-3,3',5'-trimethoxylignan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.194 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 360.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.994228461538461 |
| Inchi | InChI=1S/C21H28O5/c1-13(8-15-6-7-17(22)18(10-15)24-3)14(2)9-16-11-19(25-4)21(23)20(12-16)26-5/h6-7,10-14,22-23H,8-9H2,1-5H3/t13-,14+/m0/s1 |
| Smiles | C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)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