Shyobunol
PubChem CID: 520758
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| Compound Synonyms | Shyobunol, 6-epi-Shyobunol, elema-1,3-dien-6.alpha.-ol, CHEBI:189889, WOULTTPZJDSDEI-UHFFFAOYSA-N, 3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-ol, Q67880093, 3-ethenyl-3-methyl-2-(prop-1-en-2-yl)-6-(propan-2-yl)cyclohexan-1-ol, [1R-(1alpha,2alpha,3beta,6alpha)]-3-Mthenyl-3-methyl-2-(1-methylethenyl)-6-(1-methylethyl)-cyclohexanol |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=CCC)CCCCC6C=C)C)))O))CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of a Galbanum absolute. Shyobunol is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | WOULTTPZJDSDEI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | [1R-(1alpha,2alpha,3beta,6alpha)]-3-Mthenyl-3-methyl-2-(1-methylethenyl)-6-(1-methylethyl)-cyclohexanol, 6-epi-shyobunol, Shyobunol, 6-Epi-shyobunol, shyobunol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=CC, CO |
| Compound Name | Shyobunol |
| Kingdom | Organic compounds |
| 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 homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-14,16H,1,4,8-9H2,2-3,5-6H3 |
| Smiles | CC(C)C1CCC(C(C1O)C(=C)C)(C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Elemane sesquiterpenoids |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Cunninghamii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698964 - 2. Outgoing r'ship
FOUND_INto/from Cleome Brachycarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884784 - 3. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699152 - 4. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1118411 - 5. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644129 - 6. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1493406 - 7. Outgoing r'ship
FOUND_INto/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 8. Outgoing r'ship
FOUND_INto/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036