Angustimaline
PubChem CID: 15287618
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Angustimaline, CHEMBL2332136 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 379.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(1S,2R,7R,9S,10R)-10-hydroxy-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-6-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C13H19NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NIEQPQSSTARGLM-XZDSOIIUSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -1.192 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.707 |
| Compound Name | Angustimaline |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 237.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 237.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 237.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2893537999999996 |
| Inchi | InChI=1S/C13H19NO3/c1-7(15)9-5-17-6-10-8(9)3-12-13(16)4-11(10)14(12)2/h5,8,10-13,16H,3-4,6H2,1-2H3/t8-,10+,11-,12-,13+/m0/s1 |
| Smiles | CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3[C@@H](C[C@@H]2N3C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients