21-Oxogelsemine
PubChem CID: 11078214
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| Compound Synonyms | 21-Oxogelsemine, CHEMBL476882, (1'R,2'S,3S,5'S,6'S,8'R,11'S)-2'-Ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C3CCC4CC3C1C2C41C(C)CC2CCCCC21 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C=C[C@][C@@H]C[C@@H][C@@][C@H]6[C@@H][C@H]7CO7)))NC9=O))C))))C=O)Ncc5cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | OC1NC2C3COC4CC3C1C2C41C(O)NC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1'R,2'S,3S,5'S,6'S,8'R,11'S)-2'-ethenyl-4'-methylspiro[1H-indole-3,7'-9-oxa-4-azatetracyclo[6.3.1.02,6.05,11]dodecane]-2,3'-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20N2O3 |
| Scaffold Graph Node Bond Level | O=C1NC2C3COC4CC3C1C2C41C(=O)Nc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOURMHFKVOXOOP-MWBSSGTNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 21-oxo-gelsemine |
| Esol Class | Soluble |
| Functional Groups | C=CC, CN(C)C(C)=O, COC, cNC(C)=O |
| Compound Name | 21-Oxogelsemine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.147 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 336.4 |
| 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 |
| Esol | -2.6294242000000008 |
| Inchi | InChI=1S/C20H20N2O3/c1-3-19-12-8-14-20(11-6-4-5-7-13(11)21-17(20)23)16(19)15(10(12)9-25-14)22(2)18(19)24/h3-7,10,12,14-16H,1,8-9H2,2H3,(H,21,23)/t10-,12+,14+,15+,16-,19-,20-/m0/s1 |
| Smiles | CN1[C@@H]2[C@H]3CO[C@@H]4C[C@H]3[C@@]([C@H]2[C@]45C6=CC=CC=C6NC5=O)(C1=O)C=C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all