nor-6,7-secoangustilobine A, (rel)-
PubChem CID: 53320911
Connections displayed (default: 10).
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| Compound Synonyms | CHEBI:70502, nor-6,7-secoangustilobine A, (rel)-, CHEMBL1651111, Q27138836 |
|---|---|
| Topological Polar Surface Area | 63.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl (3S,3aR,7aS)-7a-ethenyl-3-(1H-indol-2-yl)-2,3a,4,5,6,7-hexahydrofuro[2,3-c]pyridine-3-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C19H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZLFAYYOKRWYDO-IPELMVKDSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -2.869 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.334 |
| Compound Name | nor-6,7-secoangustilobine A, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0237552 |
| Inchi | InChI=1S/C19H22N2O3/c1-3-18-11-20-9-8-15(18)19(12-24-18,17(22)23-2)16-10-13-6-4-5-7-14(13)21-16/h3-7,10,15,20-21H,1,8-9,11-12H2,2H3/t15-,18+,19-/m0/s1 |
| Smiles | COC(=O)[C@]1(CO[C@]2([C@@H]1CCNC2)C=C)C3=CC4=CC=CC=C4N3 |
| 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:Reference: - 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:Source_db:cmaup_ingredients;npass_chem_all - 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: - 20. Outgoing r'ship
FOUND_INto/from Drosera Spatulata (Plant) Rel Props:Reference: