alstoyunine E
PubChem CID: 46882338
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| Compound Synonyms | alstoyunine E, CHEMBL1079304 |
|---|---|
| Topological Polar Surface Area | 56.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,10S,13E,16S)-13-ethylidene-15-oxido-8-aza-15-azoniahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C21H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SYZGOUOZLCZRJD-QGAUECBJSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -1.497 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.039 |
| Compound Name | alstoyunine E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.977460830769231 |
| Inchi | InChI=1S/C21H22N2O3/c1-3-12-10-23(25)16-8-13(12)18-17(23)9-21(20(18)26-11(2)24)14-6-4-5-7-15(14)22-19(16)21/h3-7,13,16-18,20H,8-10H2,1-2H3/b12-3-/t13?,16-,17-,18?,20?,21+,23?/m0/s1 |
| Smiles | C/C=C\1/C[N+]2([C@H]3CC1C4[C@@H]2C[C@]5(C4OC(=O)C)C3=NC6=CC=CC=C56)[O-] |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients