Gelsemicine
PubChem CID: 5462428
Connections displayed (default: 10).
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| Compound Synonyms | GELSEMICINE, 6887-28-1, CHEBI:5293, (1R,2S,4S,6R,7R,8S)-6-ethyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one, CHEMBL523430, C09203, DTXSID20420145, NS00094660, Q27106706 |
|---|---|
| Topological Polar Surface Area | 60.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,4S,6R,7R,8S)-6-ethyl-1',6'-dimethoxyspiro[10-oxa-5-azatricyclo[5.3.1.04,8]undecane-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C20H26N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RIHQHYIWKHVLRH-XKTBTPLDSA-N |
| Fcsp3 | 0.65 |
| Logs | -5.032 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.858 |
| Compound Name | Gelsemicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2320344307692315 |
| Inchi | InChI=1S/C20H26N2O4/c1-4-15-12-8-18-20(9-16(21-15)13(12)10-26-18)14-6-5-11(24-2)7-17(14)22(25-3)19(20)23/h5-7,12-13,15-16,18,21H,4,8-10H2,1-3H3/t12-,13+,15-,16+,18-,20+/m1/s1 |
| Smiles | CC[C@@H]1[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)N1)C5=C(C=C(C=C5)OC)N(C4=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aristolochia Elegans (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Astragalus Sempervirens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Capnoides Sempervirens (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cupressus Sempervirens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Desmodium Elegans (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Epimedium Sempervirens (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Galium Elegans (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Gelsemium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Helenium Elegans (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Iberis Sempervirens (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Liatris Elegans (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Lithocarpus Elegans (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Mesua Elegans (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Myricaria Elegans (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Sequoia Sempervirens (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Smilax Elegans (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Stephania Elegans (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Thalictrum Elegans (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Zinnia Elegans (Plant) Rel Props:Reference: