Gelsemoxonine
PubChem CID: 44583831
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Gelsemoxonine, (1S,3S,5S,6S,9R,10R)-10-hydroxy-1'-methoxy-1-propanoylspiro(7-oxa-2-azatricyclo(4.3.1.03,9)decane-5,3'-indole)-2'-one, (1S,3S,5S,6S,9R,10R)-10-hydroxy-1'-methoxy-1-propanoylspiro[7-oxa-2-azatricyclo[4.3.1.03,9]decane-5,3'-indole]-2'-one, CHEMBL524079, 135626-64-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C12CC1CC3CC2CCC31 |
| Np Classifier Class | Strychnos type |
| Deep Smiles | CONcccccc6[C@@]C9=O))C[C@@H]N[C@@][C@H][C@H]7OC[C@H]86))))O))C=O)CC |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CC1NC3CC2OCC31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3S,5S,6S,9R,10R)-10-hydroxy-1'-methoxy-1-propanoylspiro[7-oxa-2-azatricyclo[4.3.1.03,9]decane-5,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22N2O5 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CC1NC3CC2OCC31 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KCKQVEIIPULRFW-SAAOQMMJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.885 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.076 |
| Synonyms | gelsemoxonine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CNC, CO, COC, cN(OC)C(C)=O |
| Compound Name | Gelsemoxonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.153 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.2616120307692316 |
| Inchi | InChI=1S/C19H22N2O5/c1-3-14(22)19-11-9-26-16(15(19)23)18(8-12(11)20-19)10-6-4-5-7-13(10)21(25-2)17(18)24/h4-7,11-12,15-16,20,23H,3,8-9H2,1-2H3/t11-,12+,15+,16-,18+,19-/m1/s1 |
| Smiles | CCC(=O)[C@]12[C@@H]3CO[C@H]([C@@H]1O)[C@]4(C[C@@H]3N2)C5=CC=CC=C5N(C4=O)OC |
| Nring | 6.0 |
| 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 Aristolochia Elegans (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Desmodium Elegans (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Galium Elegans (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Gelsemium Sempervirens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Helenium Elegans (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Liatris Elegans (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Lithocarpus Elegans (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Mesua Elegans (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Myricaria Elegans (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Smilax Elegans (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Stephania Elegans (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Thalictrum Elegans (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Zinnia Elegans (Plant) Rel Props:Reference: