Isopulegol
PubChem CID: 170833
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| Compound Synonyms | (-)-Isopulegol, Isopulegol, 89-79-2, l-Isopulegol, (-)-L-Isopulegol, iso-Pulegol, coolact P, (1R,2S,5R)-5-METHYL-2-(PROP-1-EN-2-YL)CYCLOHEXAN-1-OL, Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R,2S,5R)-, Isopulegol (natural), FEMA No. 2962, p-8(9)-Menthen-3-ol, 3TH92O3BXN, (1R,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol, (1R,2S,5R)-2-Isopropenyl-5-methylcyclohexanol, ISOPULEGOL [FCC], EINECS 201-940-6, Isopulegol, (+/-)-, ISOPULEGOL [FHFI], NVG8YK55NL, p-Menth-8-en-3-ol, (1R,3R,4S)-(-)-, 50373-36-9, AI3-02176, (1R,3R,4S)-(-)-p-Menth-8-en-3-ol, DTXSID5047116, CHEBI:70479, NSC1263, EC 201-940-6, NSC-1263, NSC-231369, Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R,2S,5R)-rel-, (1R,3R,4S)-P-METH-8-EN-3-OL, 5-Methyl-2-(1-methylethenyl)cyclohexanol, (1R-(1alpha,2beta,5alpha))-, Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R-(1alpha,2beta,5alpha))-, Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, [1R-(1.alpha.,2.beta.,5.alpha.)]-, 59905-53-2, MFCD00134655, (+/-)-(1alpha,2beta,5alpha)-5-methyl-2-(1-methylvinyl)cyclohexan-1-ol, UNII-3TH92O3BXN, rac-isopulegol, 1-isopulegol, (+/-)-isopulegol, UNII-NVG8YK55NL, ISOPULEGOL [INCI], (-)-Isopulegol, 99%, SCHEMBL43859, p-Menth-8(9)-en-3-ol, (-)-Isopulegol, >=98%, CHEMBL237994, GTPL2462, ZYTMANIQRDEHIO-KXUCPTDWSA-, (-)-Isopulegol, technical grade, DTXSID90110001, DTXCID501764296, NSC 1263, EINECS 256-557-7, (-)-Isopulegol, analytical standard, AKOS028109164, AS-10358, FI106423, HY-121206, CS-0081229, NS00127398, (-)-Isopulegol 100 microg/mL in Acetonitrile, E78611, EN300-269447, Q2103922, (1R,2S,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexanol, 5-Methyl-2-(1-methylethenyl)-(1R,2S,5R)-Cyclohexanol, (-)-Isopulegol, primary pharmaceutical reference standard, rel-(1R,2S,5R)-5-Methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol, 2-Isopropenyl-5-methylcyclohexanol-, (1R-(1alpha,2beta,5alpha))-, (1)-(1alpha,2beta,5alpha)-5-Methyl-2-(1-methylvinyl)cyclohexan-1-ol, 201-940-6, InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 |
|---|---|
| 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 | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | C[C@@H]CC[C@H][C@@H]C6)O))C=C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from Mentha pulegium (European pennyroyal) and other essential oils. (-)-Isopulegol is found in many foods, some of which are lemon balm, lemon grass, rosemary, and fats and oils. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZYTMANIQRDEHIO-KXUCPTDWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.378 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 2.963 |
| Synonyms | (-)-Isopulegol, (-)-L-Isopulegol, (1R,3R,4S)-(-)-p-Menth-8-en-3-ol, (1R,3R,4S)-p-Menth-8-en-3-ol, 5-Methyl-2-(1-methylethenyl)-(1R,2S,5R)-cyclohexanol, L-Isopulegol, (1R,3R,4S)-(-)-P-Menth-8-en-3-ol, Isopulegol, (-)-isopulegol, iso-pulegol, isopulegol, isopulegol (p-menth-8-en-3-ol), l-isopulegol, lsopulegol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | Isopulegol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5888686000000005 |
| Inchi | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@H](C1)O)C(=C)C |
| 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
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FOUND_INto/from Acicarpha Tribuloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aconitum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aconitum Tianschanicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1872 - 6. Outgoing r'ship
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FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 103. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 104. Outgoing r'ship
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FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699894 - 115. Outgoing r'ship
FOUND_INto/from Ocimum Kilimandscharicum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2014.942808 - 116. Outgoing r'ship
FOUND_INto/from Onoseris Alata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 117. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:ISBN:9770972795006 - 118. Outgoing r'ship
FOUND_INto/from Origanum Onites (Plant) Rel Props:Source_db:fooddb_chem_all - 119. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 120. Outgoing r'ship
FOUND_INto/from Ormosia Fordiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 121. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2004.10643380 - 122. Outgoing r'ship
FOUND_INto/from Pimenta Racemosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 123. Outgoing r'ship
FOUND_INto/from Piper Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 124. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 125. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 126. Outgoing r'ship
FOUND_INto/from Podocarpus Elatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 127. Outgoing r'ship
FOUND_INto/from Polanisia Trachysperma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 128. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 129. Outgoing r'ship
FOUND_INto/from Pseudotsuga Menziesii (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<434::aid-ffj935>3.0.co;2-0 - 130. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 131. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 132. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700989 - 133. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 134. Outgoing r'ship
FOUND_INto/from Santolina Chamaecyparissus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699679 - 135. Outgoing r'ship
FOUND_INto/from Senecio Zoellneri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 136. Outgoing r'ship
FOUND_INto/from Solanum Boerhaavii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 137. Outgoing r'ship
FOUND_INto/from Solanum Diflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 138. Outgoing r'ship
FOUND_INto/from Staehelina Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 139. Outgoing r'ship
FOUND_INto/from Syzygium Malaccense (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699290 - 140. Outgoing r'ship
FOUND_INto/from Teucrium Scordium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700303 - 141. Outgoing r'ship
FOUND_INto/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3333 - 142. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699865 - 143. Outgoing r'ship
FOUND_INto/from Trapa Bicornis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 144. Outgoing r'ship
FOUND_INto/from Vachellia Karroo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 145. Outgoing r'ship
FOUND_INto/from Vallaris Heynei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 146. Outgoing r'ship
FOUND_INto/from Vellozia Streptophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 147. Outgoing r'ship
FOUND_INto/from Xylopia Parviflora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697790 - 148. Outgoing r'ship
FOUND_INto/from Xyris Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 149. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 150. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 151. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all