(+)-(7's,8S,8's)-3',4,4'-Trihydroxy-5,5'-Dimethoxy-2,7'-Cyclolignan
PubChem CID: 53344596
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| Compound Synonyms | CHEBI:68157, (+)-(7'S,8S,8'S)-3',4,4'-trihydroxy-5,5'-dimethoxy-2,7'-cyclolignan, 5-[(1S,2S,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol, 5-((1S,2S,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)-3-methoxybenzene-1,2-diol, CHEMBL1812651, Q27136647 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[(1S,2S,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXDLWXZAEIQIQO-ADWYPQAOSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.986 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.406 |
| Compound Name | (+)-(7's,8S,8's)-3',4,4'-Trihydroxy-5,5'-Dimethoxy-2,7'-Cyclolignan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7344234 |
| Inchi | InChI=1S/C20H24O5/c1-10-5-12-7-17(24-3)15(21)9-14(12)19(11(10)2)13-6-16(22)20(23)18(8-13)25-4/h6-11,19,21-23H,5H2,1-4H3/t10-,11-,19-/m0/s1 |
| Smiles | C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C(=C3)OC)O)O)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