(5S,6S,7R)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
PubChem CID: 15559452
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3290509 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P05067 |
| Iupac Name | (5S,6S,7R)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C21H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KLVQONDOFFKFBN-BHVCSQLQSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -6.231 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.19 |
| Compound Name | (5S,6S,7R)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2640978 |
| Inchi | InChI=1S/C21H24O4/c1-12-7-15-9-19-20(25-11-24-19)10-16(15)21(13(12)2)14-5-6-17(22-3)18(8-14)23-4/h5-6,8-10,12-13,21H,7,11H2,1-4H3/t12-,13+,21+/m1/s1 |
| Smiles | C[C@@H]1CC2=CC3=C(C=C2[C@@H]([C@H]1C)C4=CC(=C(C=C4)OC)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Glaucescens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Glaucescens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Diploclisia Glaucescens (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Fissistigma Glaucescens (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Leonurus Glaucescens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Machilus Glaucescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Schisandra Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Schisandra Grandiflora (Plant) Rel Props:Reference: - 11. Outgoing r'ship
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FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Vincetoxicum Glaucescens (Plant) Rel Props:Reference: