Erythrophleguine
PubChem CID: 5281271
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Erythrophleguine, 4829-28-1, methyl (1S,4aR,4bS,7E,8R,8aS,10R,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-10-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate, C08682, CHEBI:4848, CHEMBL4077738, DTXSID00415099, Q27106504 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1S,4aR,4bS,7E,8R,8aS,10R,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-10-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C25H39NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DFDLSTQZQLKKOB-KQYSUTHUSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.366 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.547 |
| Compound Name | Erythrophleguine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 449.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 449.278 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 449.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.017645600000002 |
| Inchi | InChI=1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19,21-22,29H,7-13H2,1-6H3/b16-14+/t15-,17-,19-,21-,22+,24+,25-/m0/s1 |
| Smiles | C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CCC[C@]([C@@H]3[C@H](C2=O)O)(C)C(=O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brugmansia Suaveolens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Corydalis Suaveolens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Erythrophleum Africanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Erythrophleum Chlorostachys (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Erythrophleum Couminga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Erythrophleum Guineense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Erythrophleum Ivorense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Erythrophleum Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Hasteola Suaveolens (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Ocimum Africanum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Oricia Suaveolens (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Phleum Africanum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Piper Guineense (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Platostoma Africanum (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Pluchea Suaveolens (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Poikilospermum Suaveolens (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Rhynchosia Suaveolens (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Senecio Suaveolens (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Spermadictyon Suaveolens (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Trichodesma Africanum (Plant) Rel Props:Reference: