p-Menthane-1,2,3-triol
PubChem CID: 539044
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| Compound Synonyms | p-Menthane-1,2,3-triol, 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol, 1,2,3-trihydroxy-p-menthane, SCHEMBL23829006, 4-Isopropyl-1-methyl-1,2,3-cyclohexanetriol #, Z2050571702, 104153-60-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCCCCCCC6O))O))C)O)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 181.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4-propan-2-ylcyclohexane-1,2,3-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O3 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NVGQNYUHEDOFOJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.003 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.456 |
| Synonyms | p-menthane-1,2,3-triol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | p-Menthane-1,2,3-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 188.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.3381554000000002 |
| Inchi | InChI=1S/C10H20O3/c1-6(2)7-4-5-10(3,13)9(12)8(7)11/h6-9,11-13H,4-5H2,1-3H3 |
| Smiles | CC(C)C1CCC(C(C1O)O)(C)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2006.10643491 - 4. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643601