Alstoniaphylline B
PubChem CID: 71665846
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| Compound Synonyms | Alstoniaphylline B, (1S,2R,5S,6R,7R,9S)-6-(hydroxymethyl)-5,12-dimethyl-4-oxa-12-azatricyclo(7.2.1.02,7)dodecan-10-one, (1S,2R,5S,6R,7R,9S)-6-(hydroxymethyl)-5,12-dimethyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodecan-10-one, CHEMBL2332135 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,5S,6R,7R,9S)-6-(hydroxymethyl)-5,12-dimethyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodecan-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C13H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXWVFTVEPDABMO-URIQBSJHSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -0.843 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.512 |
| Compound Name | Alstoniaphylline B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 239.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 239.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 239.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3774529999999996 |
| Inchi | InChI=1S/C13H21NO3/c1-7-9(5-15)8-3-12-13(16)4-11(14(12)2)10(8)6-17-7/h7-12,15H,3-6H2,1-2H3/t7-,8-,9+,10+,11-,12-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]2C[C@H]3C(=O)C[C@@H]([C@@H]2CO1)N3C)CO |
| 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