Zingiberenol
PubChem CID: 13213649
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| Compound Synonyms | Zingiberenol, 1,10-bisaboladien-3-ol, 58334-55-7, 1-METHYL-4-(6-METHYLHEPT-5-EN-2-YL)CYCLOHEX-2-EN-1-OL, DTXSID601017519, alpha,alpha,4-Trimethyl-1-Cyclohexene-1-methanol, (1R,4R)-1-methyl-4-(6-Methylhept-5-en-2-yl)cyclohex-2-enol, SCHEMBL13967724, CHEBI:191472, DTXCID801475709, 1-Methyl-4-(6-methyl-5-hepten-2-yl)-2-cyclohexen-1-ol, 2-Cyclohexen-1-ol, 4-(1,5-dimethyl-4-hexen-1-yl)-1-methyl- |
|---|---|
| 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 | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCCCCCC=C6))C)O)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Zingiber officinale, isol. by glc. Zingiberenol is found in herbs and spices and ginger. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 273.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VVCHIOKYQRUBED-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.972 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.047 |
| Synonyms | 1-Cyclohexene-1-methanol, alpha,alpha,4-trimethyl-, 4-Menthen-8-ol, alpha,alpha,4-Trimethyl-1-cyclohexene-1-methanol, alpha,alpha,4-Trimethylcyclohexene-1-methanol, Zingiberenol, zingiberenol |
| Substituent Name | Bisabolane sesquiterpenoid, Sesquiterpenoid, Tertiary alcohol, Cyclic alcohol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CC=CC, CO |
| Compound Name | Zingiberenol |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.638506399999999 |
| Inchi | InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)14-8-10-15(4,16)11-9-14/h6,8,10,13-14,16H,5,7,9,11H2,1-4H3 |
| Smiles | CC(CCC=C(C)C)C1CCC(C=C1)(C)O |
| Nring | 1.0 |
| 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 Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700125 - 2. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199711/12)12:6<387::aid-ffj677>3.0.co;2-f - 3. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.981593 - 4. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700388 - 5. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z - 6. Outgoing r'ship
FOUND_INto/from Cinnamomum Camphora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z - 7. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z - 8. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Hedychium Coccineum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699850 - 10. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699850 - 11. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199907/08)14:4<245::aid-ffj819>3.0.co;2-x - 12. Outgoing r'ship
FOUND_INto/from Pelargonium Roseum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z - 13. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199703)12:2<63::aid-ffj614>3.0.co;2-z - 14. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all