Alstilobanine D
PubChem CID: 44561424
Connections displayed (default: 10).
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| Compound Synonyms | Alstilobanine D, methyl (2R,4aS,5S)-5-(1H-indol-2-yl)-2-methyl-2-oxido-1,3,4,4a,6,8-hexahydrooxepino(4,5-c)pyridin-2-ium-5-carboxylate, methyl (2R,4aS,5S)-5-(1H-indol-2-yl)-2-methyl-2-oxido-1,3,4,4a,6,8-hexahydrooxepino[4,5-c]pyridin-2-ium-5-carboxylate, CHEMBL462328 |
|---|---|
| Topological Polar Surface Area | 69.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | methyl (2R,4aS,5S)-5-(1H-indol-2-yl)-2-methyl-2-oxido-1,3,4,4a,6,8-hexahydrooxepino[4,5-c]pyridin-2-ium-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NHKZFALDMLZGHK-XUEUYAKLSA-N |
| Fcsp3 | 0.45 |
| Logs | -0.446 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.436 |
| Compound Name | Alstilobanine D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.174 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8072702461538466 |
| Inchi | InChI=1S/C20H24N2O4/c1-22(24)9-7-16-15(12-22)8-10-26-13-20(16,19(23)25-2)18-11-14-5-3-4-6-17(14)21-18/h3-6,8,11,16,21H,7,9-10,12-13H2,1-2H3/t16-,20-,22+/m0/s1 |
| Smiles | C[N@+]1(CC[C@H]2C(=CCOC[C@]2(C3=CC4=CC=CC=C4N3)C(=O)OC)C1)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Alstonia Angustiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alstonia Boonei (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Alstonia Constricta (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Alstonia Deplanchei (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Alstonia Kunii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Alstonia Lanceolifera (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Alstonia Mairei (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Alstonia Muelleriana (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Alstonia Neriifolia (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Alstonia Pittieri (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Alstonia Spathulata (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Alstonia Spatulata (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Alstonia Spectabilis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Alstonia Undulifolia (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Alstonia Venenata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Reference: