1,5-Epoxy-4(14)-salvialene
PubChem CID: 85669481
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1,5-Epoxy-4(14)-salvialene, 1,5-Epoxysalvial-4(14)-ene, BITBXAWCPCNKKN-UHFFFAOYSA-N, CHEBI:195968, 6,10-Epoxy-7(14)-isodaucene, 2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane, (1S,3aR,4R,8R,8aS)-1-Isopropyl-3a-methyl-7-methylenedecahydro-4,8-epoxyazulene, 4,8-Epoxyazulene, decahydro-3a-methyl-7-methylene-1-(1-methylethyl)-, (1S,3aR,4R,8R,8aS)-, 4,8-Epoxyazulene, decahydro-3a-methyl-7-methylene-1-(1-methylethyl)-, [1S-(1.alpha.,3a.alpha.,4.alpha.,8.alpha.,8a.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC1C1CCCC21 |
| Np Classifier Class | Isodaucane sesquiterpenoids |
| Deep Smiles | CCCCCCC5COC5CCC6=C))))))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Clary sage oil (Salvia sclarea). 1,5-Epoxy-4(14)-salvialene is found in herbs and spices. |
| Scaffold Graph Node Level | CC1CCC2OC1C1CCCC21 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 319.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-8-methylidene-5-propan-2-yl-11-oxatricyclo[5.3.1.02,6]undecane |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCC2OC1C1CCCC21 |
| Inchi Key | BITBXAWCPCNKKN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 1,5-Epoxy-4(14)-salvialene, 1,5-Epoxysalvial-4(14)-ene, 1,5-epoxisalvial-4(14)ene, 1,5-epoxy-salvial(4)14-ene, 1,5-epoxy-salvial-4(14)-ene, 1,5-epoxysaivial-4(14)-en-1-one, 1,5-epoxysalvial-4(14)-ene, 1,5-epoxysalvial-4-(14)-ene*, 1,5-epoxysalvial4(14)-en |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, COC |
| Compound Name | 1,5-Epoxy-4(14)-salvialene |
| Kingdom | Organic compounds |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(16-12)13(11)15/h9,11-14H,3,5-8H2,1-2,4H3 |
| Smiles | CC(C)C1CCC2(C1C3C(=C)CCC2O3)C |
| 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 Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1280419 - 2. Outgoing r'ship
FOUND_INto/from Acinos Alpinus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<55::aid-ffj784>3.0.co;2-q - 3. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699322 - 4. Outgoing r'ship
FOUND_INto/from Centaurea Calcitrapa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700151 - 5. Outgoing r'ship
FOUND_INto/from Centaurea Iberica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.755476 - 6. Outgoing r'ship
FOUND_INto/from Clinopodium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<60::aid-ffj785>3.0.co;2-0 - 7. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1279989 - 8. Outgoing r'ship
FOUND_INto/from Leucanthemum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1388751 - 9. Outgoing r'ship
FOUND_INto/from Peucedanum Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700128 - 10. Outgoing r'ship
FOUND_INto/from Rhaponticum Repens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1670 - 11. Outgoing r'ship
FOUND_INto/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698775 - 12. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698858 - 13. Outgoing r'ship
FOUND_INto/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884769