Isospathulenol
PubChem CID: 14038848
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| Compound Synonyms | Isospathulenol, Isosparthulenol, (+)-Isospathulenol, FPRYGNYXOFHMLF-UHFFFAOYSA-N, (1aR,7S,7aS,7bR)-1,1,4,7-Tetramethyl-1a,2,3,5,6,7,7a,7b-octahydro-1H-cyclopropa[e]azulen-7-ol, Q67880147, 1H-Cycloprop[e]azulen-7-ol, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,4,7-tetramethyl-, (1aR,7S,7aS,7bR)-, 1H-Cycloprop[e]azulen-7-ol, 1a,2,3,5,6,7,7a,7b-octahydro-1,1,4,7-tetramethyl-, [1aR-(1a.alpha.,7.beta.,7a.beta.,7b.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Description | Constituent of Clary sage oil (Salvia sclarea). Isospathulenol is found in tea, alcoholic beverages, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 366.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1,4,7-tetramethyl-2,3,5,6,7a,7b-hexahydro-1aH-cyclopropa[h]azulen-7-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPRYGNYXOFHMLF-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.482 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.74 |
| Synonyms | Isosparthulenol, Isospathulenol |
| Compound Name | Isospathulenol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -2.8568072 |
| Inchi | InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h11-13,16H,5-8H2,1-4H3 |
| Smiles | CC1=C2CCC(C2C3C(C3(C)C)CC1)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 5,10-cycloaromadendrane sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients