Sacidumlignan B
PubChem CID: 11315171
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| Compound Synonyms | SACIDUMLIGNAN B, (5R,6S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-5,6-dihydronaphthalen-2-ol, CHEMBL523253 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 537.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5R,6S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-5,6-dihydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FTMPPAUMNSIYCL-CWTRNNRKSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -2.566 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.221 |
| Compound Name | Sacidumlignan B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.667495657142857 |
| Inchi | InChI=1S/C22H26O6/c1-11-7-15-14(10-18(27-5)21(24)22(15)28-6)19(12(11)2)13-8-16(25-3)20(23)17(9-13)26-4/h7-10,12,19,23-24H,1-6H3/t12-,19-/m1/s1 |
| Smiles | C[C@H]1[C@@H](C2=CC(=C(C(=C2C=C1C)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Orthosiphon Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all