Pulchellamine E
PubChem CID: 24862584
Connections displayed (default: 10).
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| Compound Synonyms | pulchellamine E, (2S)-2-(((3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno(4,5-b)furan-3-yl)methylamino)-3-methylbutanoic acid, (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid, CHEMBL465042, 1007346-82-8 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-2-[[(3R,3aR,4S,6aR,8S,9aR,9bR)-4,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-3-yl]methylamino]-3-methylbutanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -1.3 |
| Molecular Formula | C20H29NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNBPMFMHJCFBIS-WLEINZGESA-N |
| Fcsp3 | 0.7 |
| Logs | -1.933 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.57 |
| Compound Name | Pulchellamine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 379.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 379.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.056208600000001 |
| Inchi | InChI=1S/C20H29NO6/c1-8(2)17(19(24)25)21-7-12-16-14(23)5-9(3)11-6-13(22)10(4)15(11)18(16)27-20(12)26/h8,11-18,21-23H,3-7H2,1-2H3,(H,24,25)/t11-,12-,13-,14-,15-,16+,17-,18+/m0/s1 |
| Smiles | CC(C)[C@@H](C(=O)O)NC[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@@H](C(=C)[C@@H]3[C@H]2OC1=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pulchella (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Chromolaena Pulchella (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Litsea Pulchella (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Neolitsea Pulchella (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ocotea Pulchella (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Plumbago Pulchella (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Saussurea Albescens (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Saussurea Amara (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Saussurea Bracteata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Saussurea Carthamoides (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Saussurea Cordifolia (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Saussurea Glaciales (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Saussurea Gossypiphora (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Saussurea Jacea (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Saussurea Japonica (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Saussurea Laneana (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Saussurea Laniceps (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Saussurea Lappa (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Saussurea Medusa (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Saussurea Mimborum (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Saussurea Neopulchella (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Saussurea Obvallata (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Saussurea Pantilingiana (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Saussurea Roylei (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Saussurea Salicifolia (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Saussurea Simpsoniana (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Saussurea Stella (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Saussurea Superba (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Saussurea Taraxifolia (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Saussurea Triangulata (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Swertia Pulchella (Plant) Rel Props:Reference: