Alstoniaphylline A
PubChem CID: 71665870
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| Compound Synonyms | Alstoniaphylline A, (1S,2R,7R,9S)-6-acetyl-12-methyl-4-oxa-12-azatricyclo(7.2.1.02,7)dodec-5-en-10-one, (1S,2R,7R,9S)-6-acetyl-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one, CHEMBL2332134 |
|---|---|
| Topological Polar Surface Area | 46.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,7R,9S)-6-acetyl-12-methyl-4-oxa-12-azatricyclo[7.2.1.02,7]dodec-5-en-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C13H17NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXSYWKVPVCKAFM-IELRGYKMSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -1.247 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.585 |
| Compound Name | Alstoniaphylline A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 235.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 235.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 235.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2768545999999998 |
| Inchi | InChI=1S/C13H17NO3/c1-7(15)9-5-17-6-10-8(9)3-12-13(16)4-11(10)14(12)2/h5,8,10-12H,3-4,6H2,1-2H3/t8-,10+,11-,12-/m0/s1 |
| Smiles | CC(=O)C1=COC[C@@H]2[C@H]1C[C@H]3C(=O)C[C@@H]2N3C |
| 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