(+)-Neoisopulegol
PubChem CID: 6553885
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (+)-Neoisopulegol, Neoisopulegol, Neoisopulegol, (+)-, Neo-iso-pulegol, (+/-)-Neoisopulegol, B1A5V2613Y, Neoisopulegol, (+/-)-, Isopulegol, UNII-B1A5V2613Y, 20549-46-6, p-Menth-8-en-3-ol, (1R,3S,4S)-(+)-, 77CPT33M99, (1S,2S,5R)-5-Methyl-2-(1-methylethenyl)cyclohexanol, 29141-10-4, p-Menth-8-en-3-ol, trans-1,3,trans-1,4-, Neo-isopulegol, Rel-(1R,2R,5S)-5-methyl-2-(1-methylethenyl)cyclohexanol, Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1R,2R,5S)-rel-, Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1S-(1alpha,2alpha,5beta))-, UNII-77CPT33M99, SCHEMBL8632368, DTXCID3027116, (1S,2S,5R)-5-methyl-2-prop-1-en-2-ylcyclohexan-1-ol, Tox21_302529, CAS-89-79-2, NCGC00256836-01, NS00100900, Q27896693, Cyclohexanol, 5-methyl-2-(1-methylethenyl)-, (1S,2S,5R)-, Rel-(1S,2S,5R)-5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-ol, CYCLOHEXANOL, 5-METHYL-2-(1-METHYLETHENYL)-, (1S-(1.ALPHA.,2.ALPHA.,5.BETA.))- |
|---|---|
| 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 | (+)-neoisopulegol 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 (+)-neoisopulegol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). (+)-neoisopulegol can be found in ginger, peppermint, and spearmint, which makes (+)-neoisopulegol a potential biomarker for the consumption of these food products. |
| 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 | (1S,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-UTLUCORTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -2.195 |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Logd | 3.271 |
| Synonyms | (+)-Neoisopulegol, (1R,3S,4S)-p-Menth-8-en-3-ol, Isopulegol, neo-iso-isopulegol, neo-isopulegol, neoisopulegol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (+)-Neoisopulegol |
| 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
FOUND_INto/from Abies Balsamea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644040 - 2. Outgoing r'ship
FOUND_INto/from Amorpha Fruticosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9712227 - 3. Outgoing r'ship
FOUND_INto/from Artemisia Persica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699162 - 4. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1564381 - 5. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 6. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2000.9712194 - 7. Outgoing r'ship
FOUND_INto/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453 - 8. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453 - 9. Outgoing r'ship
FOUND_INto/from Eucalyptus Macarthurii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453 - 10. Outgoing r'ship
FOUND_INto/from Eucalyptus Smithii (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453 - 11. Outgoing r'ship
FOUND_INto/from Eucalyptus Tereticornis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9699453 - 12. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Lavandula Angustifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 14. Outgoing r'ship
FOUND_INto/from Lavandula Stoechas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1642800 - 15. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Melaleuca Leucadendra (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1823 - 17. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 20. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 21. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Ocimum Basilicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 23. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 24. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 25. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128 - 26. Outgoing r'ship
FOUND_INto/from Pimenta Racemosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 27. Outgoing r'ship
FOUND_INto/from Piper Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 29. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 30. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 31. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644030 - 32. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:fooddb_chem_all