Alkaloid C, from Gelsemium sempervirens
PubChem CID: 597741
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 14-Hydroxygelsemicine, Alkaloid C, from Gelsemium sempervirens, CWXVIZDGZSQOSO-UHFFFAOYSA-N, Gelsedine, 14-hydroxy-11-methoxy-, Gelsedine, 14-hydroxy-11-methoxy-, (14R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C12CC1CCC3CC2CCC31 |
| Deep Smiles | CCCNCCC5CO)CCC7)cccccc6NC9=O))OC)))))OC)))))))OC6 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CC1NCC3CC2OCC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethyl-11-hydroxy-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26N2O5 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CC1NCC3CC2OCC31 |
| Inchi Key | CWXVIZDGZSQOSO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 14-oh-gelsemicine |
| Esol Class | Soluble |
| Functional Groups | CNC, CO, COC, cN(OC)C(C)=O, cOC |
| Compound Name | Alkaloid C, from Gelsemium sempervirens |
| Exact Mass | 374.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26N2O5/c1-4-13-16-11-9-27-18(17(16)23)20(8-14(11)21-13)12-6-5-10(25-2)7-15(12)22(26-3)19(20)24/h5-7,11,13-14,16-18,21,23H,4,8-9H2,1-3H3 |
| Smiles | CCC1C2C3COC(C2O)C4(CC3N1)C5=C(C=C(C=C5)OC)N(C4=O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Sempervirens (Plant) Rel Props:Reference:ISBN:9788172360481