Alstoumerine
PubChem CID: 56926393
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| Compound Synonyms | CHEBI:69148, alstoumerine, CHEMBL3338255, Q27137487 |
|---|---|
| Topological Polar Surface Area | 48.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S)-1-[(1S,12S,13R,14S)-13-(hydroxymethyl)-3-methyl-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8,15-pentaen-15-yl]ethanol |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWSDVTSJDOUAFK-MHAZOHMYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.059 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.133 |
| Compound Name | Alstoumerine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7907288 |
| Inchi | InChI=1S/C20H24N2O2/c1-11(24)15-9-22-18-8-14-12-5-3-4-6-17(12)21(2)20(14)19(22)7-13(15)16(18)10-23/h3-6,9,11,13,16,18-19,23-24H,7-8,10H2,1-2H3/t11-,13+,16+,18-,19-/m0/s1 |
| Smiles | C[C@@H](C1=CN2[C@H]3C[C@H]1[C@H]([C@@H]2CC4=C3N(C5=CC=CC=C45)C)CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients