Futokadsurin B
PubChem CID: 9548905
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| Compound Synonyms | futokadsurin B, CHEBI:65937, (7R,8R,7'S,8'R)-3',4'-methylenedioxy-3,4-dimethoxy-7,7'-epoxylignan, 5-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl]-1,3-benzodioxole, 5-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole, 5-((2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl)-1,3-benzodioxole, 5-((2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyltetrahydrofuran-2-yl)-1,3-benzodioxole, Q27134436 |
|---|---|
| Topological Polar Surface Area | 46.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 5-[(2S,3R,4R,5R)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-1,3-benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSMDOSKNXLVXIP-JRWOZQDASA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -6.162 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.338 |
| Compound Name | Futokadsurin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.804830061538462 |
| Inchi | InChI=1S/C21H24O5/c1-12-13(2)21(15-6-8-17-19(10-15)25-11-24-17)26-20(12)14-5-7-16(22-3)18(9-14)23-4/h5-10,12-13,20-21H,11H2,1-4H3/t12-,13-,20-,21+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](O[C@@H]1C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Castilleja Sulphurea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Forsythia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Gymnosporia Trigyna (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Huperzia Miyoshiana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Piper Kadsura (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pseudobrickellia Brasiliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Rhododendron Latoucheae (Plant) Rel Props:Source_db:cmaup_ingredients