Mesembrine
PubChem CID: 394162
Connections displayed (default: 10).
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| Compound Synonyms | Mesembrine, (-)-Mesembrine, 24880-43-1, Mesembranone, Mesembrin, (-)-Mesembranone, Mesembrine [MI], Mesembrine, (-)-, DL-Mesembrine, (+/-)-Mesembrine, (+/-)-Mesembranone, 4alpha,9alpha-Mesembrine, Mesembrine, (+/-)-, 86E2ZU4ETY, (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one, 4.alpha.,9.alpha.-Mesembrine, Mesembrine (+/-)-form [MI], 6023-73-0, CHEBI:6778, DTXSID50947774, 6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-, cis-, 6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-, (3aS,7aS)-, 6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-, (3as-cis)-, 423182RCI5, 6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-, (3aR,7aR)-rel-, 6H-Indol-6-one, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-, cis-(+/-)-, AC1Q4FEO, UNII-86E2ZU4ETY, AC1L97PM, UNII-423182RCI5, SureCN225652, 3a-(3,4-Dimethoxyphenyl)octahydro-1-methyl-6H-indol-6-one, SCHEMBL225652, CHEMBL2008762, DAHIQPJTGIHDGO-IRXDYDNUSA-N, DTXCID601376026, AKOS040748905, NCI60_034735, HY-117526, CS-0066385, C09224, (3aS*,7aS*)-3a-(3,4-dimethoxyphenyl) 1-methyloctahydro-6H-indol-6-one, (3aS*,7aS*)-3a-(3,4-dimethoxyphenyl)-1-methyloctahydro-6H-indol-6-one, 972-717-5 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3aS,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5,7,7a-hexahydroindol-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C17H23NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DAHIQPJTGIHDGO-IRXDYDNUSA-N |
| Fcsp3 | 0.5882352941176471 |
| Logs | -1.853 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.821 |
| Compound Name | Mesembrine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 289.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 289.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 289.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.894903171428572 |
| Inchi | InChI=1S/C17H23NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,16H,6-9,11H2,1-3H3/t16-,17-/m0/s1 |
| Smiles | CN1CC[C@]2([C@@H]1CC(=O)CC2)C3=CC(=C(C=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Trichostachyon (Plant) Rel Props:Source_db:cmaup_ingredients