1,2,5,6-TETRAHYDROCUMINIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 1,2,5,6-TETRAHYDROCUMINIC ACID |
| FEMA Number | 3731 |
| CAS Reg.No.(or other ID) | 71298-42-5 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62117 |
| IUPAC Name | 4-propan-2-ylcyclohex-3-ene-1-carboxylic acid |
| InChI | InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h3,7,9H,4-6H2,1-2H3,(H,11,12) |
| InChI Key | SVVRHSSIDPLFOP-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1=CCC(CC1)C(=O)O |
| Molecular Formula | C10H16O2 |
| Wikipedia | 1,2,5,6-tetrahydrocuminic acid |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 168.236 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 204.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A A A A A A A A A A A A A A A A A A A A A A A A g A A A A A A A A A A A A A A A A G g A A C A A A D Q C A g A A C C A A A A g C I A i D S C A A A A A A g A A A A C A E A A A g A A B I A A Q A A Q A A E g A A I A A O I y O C O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 37.3 |
| Monoisotopic Mass | 168.115 |
| Exact Mass | 168.115 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8363 |
| Human Intestinal Absorption | HIA+ | 0.9892 |
| Caco-2 Permeability | Caco2+ | 0.7305 |
| P-glycoprotein Substrate | Non-substrate | 0.5714 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9661 |
| Non-inhibitor | 0.9545 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8208 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7099 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8167 |
| CYP450 2D6 Substrate | Non-substrate | 0.9052 |
| CYP450 3A4 Substrate | Non-substrate | 0.5216 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9120 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8282 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9389 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9122 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9462 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9113 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9287 |
| Non-inhibitor | 0.9401 | |
| AMES Toxicity | Non AMES toxic | 0.9612 |
| Carcinogens | Non-carcinogens | 0.8197 |
| Fish Toxicity | High FHMT | 0.9535 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9805 |
| Honey Bee Toxicity | High HBT | 0.7885 |
| Biodegradation | Ready biodegradable | 0.8845 |
| Acute Oral Toxicity | III | 0.6214 |
| Carcinogenicity (Three-class) | Non-required | 0.6953 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8112 | LogS |
| Caco-2 Permeability | 1.6430 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7350 | LD50, mol/kg |
| Fish Toxicity | 1.5413 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4633 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Menthane monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | P-menthane monoterpenoid - Monocyclic monoterpenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as menthane monoterpenoids. These 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. |
From ClassyFire