[(3R,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-4-hydroxy-3-methylbut-2-enoate
PubChem CID: 44567545
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL518708 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3R,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-4-hydroxy-3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTHPKFOZPQHUHF-LRIMPVSOSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.524 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.42 |
| Compound Name | [(3R,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] (Z)-4-hydroxy-3-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.597916400000001 |
| Inchi | InChI=1S/C20H26O6/c1-9(8-21)5-16(23)25-15-6-10(2)13-7-14(22)11(3)17(13)19-18(15)12(4)20(24)26-19/h5,12-15,17-19,21-22H,2-3,6-8H2,1,4H3/b9-5-/t12-,13+,14+,15+,17+,18-,19-/m1/s1 |
| Smiles | C[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)OC(=O)/C=C(/C)\CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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: