(+)-(8S,8'r)-3',4,4'-Trihydroxy-5,5'-Dimethoxylignan
PubChem CID: 53344597
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| Compound Synonyms | CHEBI:68160, (+)-(8S,8'R)-3',4,4'-trihydroxy-5,5'-dimethoxylignan, 5-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-3-methoxybenzene-1,2-diol, 5-((2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl)-3-methoxybenzene-1,2-diol, CHEMBL1812787, Q27136651 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[(2R,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-3-methoxybenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGQBCKHIRCELEH-QWHCGFSZSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.169 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.736 |
| Compound Name | (+)-(8S,8'r)-3',4,4'-Trihydroxy-5,5'-Dimethoxylignan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7790226 |
| Inchi | InChI=1S/C20H26O5/c1-12(7-14-5-6-16(21)18(10-14)24-3)13(2)8-15-9-17(22)20(23)19(11-15)25-4/h5-6,9-13,21-23H,7-8H2,1-4H3/t12-,13+/m0/s1 |
| Smiles | C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all