6,7-Seco-Angustilobine B
PubChem CID: 13891912
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| Compound Synonyms | 6,7-seco-angustilobine B, 112464-23-0, methyl (4aS,5S)-5-(1H-indol-2-yl)-2-methyl-1,3,4,4a,6,8-hexahydrooxepino[4,5-c]pyridine-5-carboxylate, methyl (4aS,5S)-5-(1H-indol-2-yl)-2-methyl-1,3,4,4a,6,8-hexahydrooxepino(4,5-c)pyridine-5-carboxylate, CHEMBL512534 |
|---|---|
| Topological Polar Surface Area | 54.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (4aS,5S)-5-(1H-indol-2-yl)-2-methyl-1,3,4,4a,6,8-hexahydrooxepino[4,5-c]pyridine-5-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H24N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SSQMYHQHWMKUFY-JXFKEZNVSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.196 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.743 |
| Compound Name | 6,7-Seco-Angustilobine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.179 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0144226 |
| Inchi | InChI=1S/C20H24N2O3/c1-22-9-7-16-15(12-22)8-10-25-13-20(16,19(23)24-2)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-/m0/s1 |
| Smiles | CN1CC[C@H]2C(=CCOC[C@]2(C3=CC4=CC=CC=C4N3)C(=O)OC)C1 |
| 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: