Rel-(7R,8R,7'r,8'r)-3,4,3',4'-Dimethylene-Dioxy-5,5'-Dimethoxy-7,7'-Epoxylignan
PubChem CID: 641713
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| Compound Synonyms | rel-(7R,8R,7'R,8'R)-3,4,3',4'-dimethylene-dioxy-5,5'-dimethoxy-7,7'-epoxylignan, CHEMBL1821994, CHEBI:69323, 4-methoxy-6-[(2R,3R,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole, 4-methoxy-6-((2R,3R,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl)-1,3-benzodioxole, BDBM50353031, Q27137665 |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P29477 |
| Iupac Name | 4-methoxy-6-[(2R,3R,4R,5R)-5-(7-methoxy-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C22H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ISBKEYQPAWAMRF-IIBDXVJDSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -6.312 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.329 |
| Compound Name | Rel-(7R,8R,7'r,8'r)-3,4,3',4'-Dimethylene-Dioxy-5,5'-Dimethoxy-7,7'-Epoxylignan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.928954296551725 |
| Inchi | InChI=1S/C22H24O7/c1-11-12(2)20(14-6-16(24-4)22-18(8-14)26-10-28-22)29-19(11)13-5-15(23-3)21-17(7-13)25-9-27-21/h5-8,11-12,19-20H,9-10H2,1-4H3/t11-,12-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C(=C2)OC)OCO3)C4=CC5=C(C(=C4)OC)OCO5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beilschmiedia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all