(+)-(8S,8'R)-4,4'-dihydroxy-3-methoxylignan
PubChem CID: 53359706
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| Compound Synonyms | CHEBI:68165, (+)-(8S,8'R)-4,4'-dihydroxy-3-methoxylignan, 4-[(2S,3R)-4-(4-Hydroxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol, 4-((2S,3R)-4-(4-hydroxyphenyl)-2,3-dimethylbutyl)-2-methoxyphenol, CHEMBL1812792, Q27136656, 4-[(2s,3r)-3-[(4-hydroxyphenyl)methyl]-2-methylbutyl]-2-methoxyphenol |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2S,3R)-4-(4-hydroxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C19H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXMPPMXQQGPEPV-KGLIPLIRSA-N |
| Fcsp3 | 0.3684210526315789 |
| Rotatable Bond Count | 6.0 |
| Compound Name | (+)-(8S,8'R)-4,4'-dihydroxy-3-methoxylignan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.639603963636364 |
| Inchi | InChI=1S/C19H24O3/c1-13(10-15-4-7-17(20)8-5-15)14(2)11-16-6-9-18(21)19(12-16)22-3/h4-9,12-14,20-21H,10-11H2,1-3H3/t13-,14+/m1/s1 |
| Smiles | C[C@H](CC1=CC=C(C=C1)O)[C@@H](C)CC2=CC(=C(C=C2)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients