Mesembrinol
PubChem CID: 442112
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| Compound Synonyms | Mesembrinol, 23544-42-5, (3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol, C09225, 1H-Indol-6-ol, 3a-(3,4-dimethoxyphenyl)octahydro-1-methyl-, (3aS,6R,7aS)-, AC1L9C9N, CHEBI:6779, SCHEMBL24943945, DTXSID90331739, NP-016474, Q27107328 |
|---|---|
| Topological Polar Surface Area | 41.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,6R,7aS)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KPMLOZVRLWHOBN-COXVUDFISA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.648 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.099 |
| Compound Name | Mesembrinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 291.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 291.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1720023714285714 |
| Inchi | InChI=1S/C17H25NO3/c1-18-9-8-17(7-6-13(19)11-16(17)18)12-4-5-14(20-2)15(10-12)21-3/h4-5,10,13,16,19H,6-9,11H2,1-3H3/t13-,16+,17+/m1/s1 |
| Smiles | CN1CC[C@]2([C@@H]1C[C@@H](CC2)O)C3=CC(=C(C=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Anatomicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Expansum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Tortuosum (Plant) Rel Props:Source_db:cmaup_ingredients