Gelsenicine
PubChem CID: 21123652
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| Compound Synonyms | Humantenmine, GELSENICINE, 82354-38-9, (1R,2S,4S,7R,8S)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one, (1R,2S,4S,7R,8S)-6-ethyl-1'-methoxyspiro(10-oxa-5-azatricyclo(5.3.1.04,8)undec-5-ene-2,3'-indole)-2'-one, CHEMBL523429, HY-N4030, AKOS040750441, MS-24877, 1ST160553, CS-0024481 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C12CC1CCC3CC2CCC31 |
| Deep Smiles | CONcccccc6[C@@]C9=O))C[C@@H]N=C[C@@H]C[C@H]8OC[C@H]96))))))CC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CC1NCC3CC2OCC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,4S,7R,8S)-6-ethyl-1'-methoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undec-5-ene-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22N2O3 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CC1N=CC3CC2OCC31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BIGABVPVCRHEES-NWPJSNQLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -5.196 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.994 |
| Synonyms | gelsenicine, humantenmine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=NC, COC, cN(OC)C(C)=O |
| Compound Name | Gelsenicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.7167552 |
| Inchi | InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1 |
| Smiles | CCC1=N[C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=CC=CC=C5N(C3=O)OC |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all