Pulegol
PubChem CID: 92793
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| Compound Synonyms | Pulegol, 529-02-2, 5-methyl-2-(propan-2-ylidene)cyclohexan-1-ol, neoiso-Isopulegol, 5-methyl-2-(1-methylethylidene)cyclohexanol, Cyclohexanol, 5-methyl-2-(1-methylethylidene)-, 5-methyl-2-propan-2-ylidenecyclohexan-1-ol, EINECS 208-448-0, UNII-H2VTN6VVH7, H2VTN6VVH7, SCHEMBL2684088, DTXSID60967362, AKOS000125963, 5-methyl-2-(propan-2-ylidene)cyclohexanol, NS00042930, EN300-108442, Q67880017 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CCCCC=CC)C))CC6)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Pulegol is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Pulegol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Pulegol can be found in lemon balm, which makes pulegol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-methyl-2-propan-2-ylidenecyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C=C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGVWYJDASSSGEK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.584 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.916 |
| Synonyms | (+)-trans-pulegol, Cyclohexanol, 5-methyl-2-(1-methylethylidene)-, pulegol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CO |
| Compound Name | Pulegol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.3272686 |
| Inchi | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8,10-11H,4-6H2,1-3H3 |
| Smiles | CC1CCC(=C(C)C)C(C1)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acalypha Hispida (Plant) Rel Props:Reference:https://doi.org/10.3923/ip.2011.144.148 - 2. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 4. Outgoing r'ship
FOUND_INto/from Eucalyptus Obliqua (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 6. Outgoing r'ship
FOUND_INto/from Melissa Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700564 - 8. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1497 - 9. Outgoing r'ship
FOUND_INto/from Rosa Damascena (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199701)12:1<37::aid-ffj605>3.0.co;2-v - 10. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all