rel-(1R,3E,7E,11S,12R)-14-Oxo-3,7,18-dolabellatriene
PubChem CID: 51039829
Connections displayed (default: 10).
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| Compound Synonyms | Q27138284, rel-(1R,3E,7E,11S,12R)-14-Oxo-3,7,18-dolabellatriene |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3aR,5E,9E,12aS)-3a,6,10-trimethyl-1-prop-1-en-2-yl-1,2,4,7,8,11,12,12a-octahydrocyclopenta[11]annulen-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C20H30O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNHJVFUOEQKJEA-OEMINUNOSA-N |
| Fcsp3 | 0.65 |
| Logs | -5.655 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.672 |
| Compound Name | rel-(1R,3E,7E,11S,12R)-14-Oxo-3,7,18-dolabellatriene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.23 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 286.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.5488458 |
| Inchi | InChI=1S/C20H30O/c1-14(2)17-13-19(21)20(5)12-11-16(4)8-6-7-15(3)9-10-18(17)20/h7,11,17-18H,1,6,8-10,12-13H2,2-5H3/b15-7+,16-11+/t17-,18-,20+/m0/s1 |
| Smiles | C/C/1=C\CC/C(=C/C[C@@]2([C@@H](CC1)[C@@H](CC2=O)C(=C)C)C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Blyttia Spiralis (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cryptocoryne Spiralis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dendrobium Amoenum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dendrobium Amplum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dendrobium Aphyllum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dendrobium Ariaeflorum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Aurantiacum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dendrobium Candidum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Dendrobium Capillipes (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysanthum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Dendrobium Chrysotoxum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Dendrobium Crepidatum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Dendrobium Cumulatum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Dendrobium Devosianum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Dendrobium Fimbriatum (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Dendrobium Loddigesii (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Dendrobium Macraei (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Dendrobium Macrostachyum (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Dendrobium Moniliforme (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Dendrobium Moschatum (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Dendrobium Polyanthum (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Dendrobium Secundum (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Dendrobium Thyrsiflorum (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Geodorum Densiflorum (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Polygonatum Cirrhifolium (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Polygonatum Cyrtonema (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Polygonatum Falcatum (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Polygonatum Multiflorum (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Polygonatum Odoratum (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Polygonatum Polyanthemum (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Polygonatum Prattii (Plant) Rel Props:Reference: - 36. Outgoing r'ship
FOUND_INto/from Polygonatum Sibiricum (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Polygonatum Stenophyllum (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Polygonatum Verticillatum (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Polygonatum Zanlanscianense (Plant) Rel Props:Reference: - 40. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Zamia Spiralis (Plant) Rel Props:Reference: