(-)-(7'R,8R,8'R)-4,4'-dihydroxy-3,3',5-trimethoxy-2,7'-cyclolignan
PubChem CID: 44613160
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| Compound Synonyms | CHEBI:68175, (-)-(7'R,8R,8'R)-4,4'-dihydroxy-3,3',5-trimethoxy-2,7'-cyclolignan, CHEMBL1079839, Q27136667 |
|---|---|
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C21H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VEFZLUCJNOJAGR-SEDUGSJDSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.225 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.07 |
| Compound Name | (-)-(7'R,8R,8'R)-4,4'-dihydroxy-3,3',5-trimethoxy-2,7'-cyclolignan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.949629261538462 |
| Inchi | InChI=1S/C21H26O5/c1-11-8-14-10-17(25-4)20(23)21(26-5)19(14)18(12(11)2)13-6-7-15(22)16(9-13)24-3/h6-7,9-12,18,22-23H,8H2,1-5H3/t11-,12-,18-/m1/s1 |
| Smiles | C[C@@H]1CC2=CC(=C(C(=C2[C@H]([C@@H]1C)C3=CC(=C(C=C3)O)OC)OC)O)OC |
| Nring | 3.0 |
| 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