(+)-(8S,8'R)-4-hydroxy-3,3',4',5'-tetramethoxylignan
PubChem CID: 53359577
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| Compound Synonyms | CHEBI:68162, (+)-(8S,8'R)-4-hydroxy-3,3',4',5'-tetramethoxylignan, 4-[(2S,3R)-2,3-Dimethyl-4-(3,4,5-trimethoxyphenyl)butyl]-2-methoxyphenol, 4-((2S,3R)-2,3-dimethyl-4-(3,4,5-trimethoxyphenyl)butyl)-2-methoxyphenol, CHEMBL1812789, Q27136653 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 404.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2S,3R)-2,3-dimethyl-4-(3,4,5-trimethoxyphenyl)butyl]-2-methoxyphenol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Is Pains | False |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDQFIVFINXJTNV-LSDHHAIUSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 9.0 |
| Compound Name | (+)-(8S,8'R)-4-hydroxy-3,3',4',5'-tetramethoxylignan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.21044628888889 |
| Inchi | InChI=1S/C22H30O5/c1-14(9-16-7-8-18(23)19(11-16)24-3)15(2)10-17-12-20(25-4)22(27-6)21(13-17)26-5/h7-8,11-15,23H,9-10H2,1-6H3/t14-,15+/m0/s1 |
| Smiles | C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients