6-HYDROXYCARVONE
Relevant Data
Food Additives Approved in the United States
General Information
| Chemical Names: | 6-HYDROXYCARVONE |
| CAS number: | 51200-86-3 |
| JECFA number: | 2244 |
| FEMA number: | 4523 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2018 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 86 |
| Specs Code: | N |
| Report: | TRS 1014-JECFA 86/78 |
| Specification: | FAO JECFA Monographs 22/99 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 380816 |
| IUPAC Name | 3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one |
| InChI | InChI=1S/C10H14O2/c1-6(2)8-4-9(11)7(3)10(12)5-8/h8,11H,1,4-5H2,2-3H3 |
| InChI Key | XPEAPCMHDFIXFL-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(CC(CC1=O)C(=C)C)O |
| Molecular Formula | C10H14O2 |
| Wikipedia | 6-hydroxycarvone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.22 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 261.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 S A g A A C A A A A A g C I A o B S A A A A A A A g I A A A C A E A A E g A A B I A A Q A A Q A A E g A A I A Q O I x C A 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 | 166.099 |
| Exact Mass | 166.099 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| 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+ | 0.7837 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.7744 |
| P-glycoprotein Substrate | Non-substrate | 0.5996 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6662 |
| Non-inhibitor | 0.9863 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8336 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7351 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8370 |
| CYP450 2D6 Substrate | Non-substrate | 0.8664 |
| CYP450 3A4 Substrate | Non-substrate | 0.5258 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9000 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9549 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9122 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7751 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8005 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8942 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8792 |
| Non-inhibitor | 0.9672 | |
| AMES Toxicity | Non AMES toxic | 0.8562 |
| Carcinogens | Non-carcinogens | 0.8052 |
| Fish Toxicity | High FHMT | 0.9510 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8756 |
| Honey Bee Toxicity | High HBT | 0.8534 |
| Biodegradation | Not ready biodegradable | 0.5201 |
| Acute Oral Toxicity | III | 0.7925 |
| Carcinogenicity (Three-class) | Non-required | 0.7230 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9253 | LogS |
| Caco-2 Permeability | 1.7913 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0510 | LD50, mol/kg |
| Fish Toxicity | 1.1340 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1032 | 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 - Cyclohexenone - Vinylogous acid - Cyclic ketone - Ketone - Enol - 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