Sesquisabinene hydrate
PubChem CID: 20055539
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Sesquisabinene hydrate, (E)-Sesquisabinene hydrate, 2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol, trans-Sesquisabinene hydrate, SCHEMBL7863362, IRDFGGRWKUKANK-UHFFFAOYSA-N, 145512-84-1, Q67865678, Bicyclo[3.1.0]hexan-2-ol, 5-(1,5-dimethyl-4-hexen-1-yl)-2-methyl-, (1R,2R,5S)-rel-, Bicyclo[3.1.0]hexan-2-ol, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, (1R,2R,5S)-rel-, (1R,2R,5S)-2-Methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol, (relative configuration) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC2C1 |
| Np Classifier Class | Cyclobisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCCCCCC5C6))C)O)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from essential oil of Zingiber officinale (ginger). Sesquisabinene hydrate is found in herbs and spices and ginger. |
| Scaffold Graph Node Level | C1CC2CC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-(6-methylhept-5-en-2-yl)bicyclo[3.1.0]hexan-2-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CC2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IRDFGGRWKUKANK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.376 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.81 |
| Synonyms | Sesquisabinene hydrate, Sesquisabinene hydric acid, sesqui sabinene hydrate, sesqui-sabinene hydrate |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Sesquisabinene hydrate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.5251063999999994 |
| Inchi | InChI=1S/C15H26O/c1-11(2)6-5-7-12(3)15-9-8-14(4,16)13(15)10-15/h6,12-13,16H,5,7-10H2,1-4H3 |
| Smiles | CC(CCC=C(C)C)C12CCC(C1C2)(C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Amomum Zingiber (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Aristolochia Longa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Curcuma Aeruginosa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Curcuma Amada (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Curcuma Angustifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Curcuma Aromatica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Curcuma Caesia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Curcuma Domestica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Curcuma Inodora (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Curcuma Mangga (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Curcuma Montana (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Curcuma Petiolata (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Curcuma Pseudomontana (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Curcuma Rubescens (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Curcuma Xanthorrhiza (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Curcuma Zanthorrhiza (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Curcuma Zerumbet (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Cynoglossum Officinale (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Daucus Sativus (Plant) Rel Props:Reference: - 28. Outgoing r'ship
FOUND_INto/from Euphrasia Officinale (Plant) Rel Props:Reference: - 29. Outgoing r'ship
FOUND_INto/from Guaiacum Officinale (Plant) Rel Props:Reference: - 30. Outgoing r'ship
FOUND_INto/from Hyssopus Officinale (Plant) Rel Props:Reference: - 31. Outgoing r'ship
FOUND_INto/from Jasminum Officinale (Plant) Rel Props:Reference: - 32. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Reference: - 33. Outgoing r'ship
FOUND_INto/from Lithospermum Officinale (Plant) Rel Props:Reference: - 34. Outgoing r'ship
FOUND_INto/from Nasturtium Officinale (Plant) Rel Props:Reference: - 35. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1149112 - 36. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference: - 37. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Reference: - 38. Outgoing r'ship
FOUND_INto/from Schoenocaulon Officinale (Plant) Rel Props:Reference: - 39. Outgoing r'ship
FOUND_INto/from Sisymbrium Officinale (Plant) Rel Props:Reference: - 40. Outgoing r'ship
FOUND_INto/from Stephania Longa (Plant) Rel Props:Reference: - 41. Outgoing r'ship
FOUND_INto/from Symphytum Officinale (Plant) Rel Props:Reference: - 42. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Reference: - 43. Outgoing r'ship
FOUND_INto/from Zingiber Aromaticum (Plant) Rel Props:Reference: - 44. Outgoing r'ship
FOUND_INto/from Zingiber Capitatum (Plant) Rel Props:Reference: - 45. Outgoing r'ship
FOUND_INto/from Zingiber Cassumunar (Plant) Rel Props:Reference: - 46. Outgoing r'ship
FOUND_INto/from Zingiber Cernuum (Plant) Rel Props:Reference: - 47. Outgoing r'ship
FOUND_INto/from Zingiber Chrysanthum (Plant) Rel Props:Reference: - 48. Outgoing r'ship
FOUND_INto/from Zingiber Montanum (Plant) Rel Props:Reference: - 49. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 50. Outgoing r'ship
FOUND_INto/from Zingiber Purpureum (Plant) Rel Props:Reference: - 51. Outgoing r'ship
FOUND_INto/from Zingiber Roseum (Plant) Rel Props:Reference: - 52. Outgoing r'ship
FOUND_INto/from Zingiber Rubens (Plant) Rel Props:Reference: - 53. Outgoing r'ship
FOUND_INto/from Zingiber Spectabile (Plant) Rel Props:Reference: - 54. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference: