CID 44583834
PubChem CID: 44583834
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Koumine, (1S,10S,12S,15S,16R,17S)-15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene, 1358-76-5, CHEMBL522743, AKOS040758841 |
|---|---|
| Topological Polar Surface Area | 24.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,10S,12S,15S,16R,17S)-15-ethenyl-13-methyl-19-oxa-3,13-diazahexacyclo[14.3.1.02,10.04,9.010,15.012,17]icosa-2,4,6,8-tetraene |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H22N2O |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTLYEMHGPMGUOT-XMHJOAAQSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.775 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.753 |
| Compound Name | CID 44583834 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.41657927826087 |
| Inchi | InChI=1S/C20H22N2O/c1-3-19-11-22(2)16-9-20(19)13-6-4-5-7-15(13)21-18(20)17-8-14(19)12(16)10-23-17/h3-7,12,14,16-17H,1,8-11H2,2H3/t12-,14+,16-,17-,19-,20-/m0/s1 |
| Smiles | CN1C[C@]2([C@@H]3C[C@H]4C5=NC6=CC=CC=C6[C@@]52C[C@H]1[C@H]3CO4)C=C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients