N-Desmethoxyrankinidine
PubChem CID: 5316594
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | N-Desmethoxyrankinidine, N-Demethoxyrankinidine, 122590-02-7, Humantenine, 1-demethoxy-4-demethyl-, Spiro(3H-indole-3,8'(7'H)-(4,7)methanooxepino(4,3-b)pyridin)-2(1H)-one, 3'-ethylidene-1',2',3',4',4'a,5',9',9'a-octahydro-, (3S,3'Z,4'R,4'aS,7'R,9'aS)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | C/C=CCNCCC6CCOC6))CC7)C=O)Ncc5cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Gelsemium alkaloids |
| Scaffold Graph Node Level | CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7Z)-7-ethylidenespiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22N2O2 |
| Scaffold Graph Node Bond Level | C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIOBXNAEUXWNQS-BIIKFXOESA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.448 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.364 |
| Synonyms | n-desmethoxyrankinidine |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, CNC, COC, cNC(C)=O |
| Compound Name | N-Desmethoxyrankinidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.168 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 310.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8080048782608698 |
| Inchi | InChI=1S/C19H22N2O2/c1-2-11-9-20-16-8-19(17-7-12(11)13(16)10-23-17)14-5-3-4-6-15(14)21-18(19)22/h2-6,12-13,16-17,20H,7-10H2,1H3,(H,21,22)/b11-2+ |
| Smiles | C/C=C/1\CNC2CC3(C4CC1C2CO4)C5=CC=CC=C5NC3=O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| 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: