(+)-CARVONE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
Synonyms: | DEXTRO-CARVONE, d-p-MENTHA-6,8-DIENE-2-ONE |
Chemical Names: | p-MENTHA-6,8-DIEN-2-ONE |
CAS number: | 2244-16-8 |
COE number: | 146 |
JECFA number: | 380a; 380.1 |
FEMA number: | 2249 |
Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
Evaluation year: | 2018 |
ADI: | 0-1 mg/kg bw (1990) |
Meeting: | 86 |
Specs Code: | M |
Comments: | The Committee did not re-evaluate (+)-carvone (No. 380.1) according to the revised Procedure for the Safety Evaluation of Flavouring Agents given the lack of information on the oral exposure from all sources and the need to review the ADI. A review of the ADI is recommended based on the evaluation of all biochemical and toxicological data. Also, data are needed for an exposure assessment for oral exposure to (+)-carvone from all sources to complete the evaluation for (+)-carvone. |
Report: | TRS 1014-JECFA 86/78 |
Specification: | FAO JECFA Monographs 22/99 |
From apps.who.int
Computed Descriptors
Download SDF2D Structure | |
CID | 16724 |
IUPAC Name | (5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one |
InChI | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1 |
InChI Key | ULDHMXUKGWMISQ-VIFPVBQESA-N |
Canonical SMILES | CC1=CCC(CC1=O)C(=C)C |
Molecular Formula | C10H14O |
Wikipedia | (+)-carvone |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 150.221 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 1 |
Rotatable Bond Count | 1 |
Complexity | 223.0 |
CACTVS Substructure Key Fingerprint | A A A D c c B w I 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 A A A A D Q S A g A A C A A A A A A C I A q B S A A A A A A A g A A A A C A E A A E g A A B I A A Q A A A A A A g A A I A Y M I g A 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 | 17.1 |
Monoisotopic Mass | 150.104 |
Exact Mass | 150.104 |
XLogP3 | None |
XLogP3-AA | 2.4 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 11 |
Defined Atom Stereocenter Count | 1 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.8689 |
Human Intestinal Absorption | HIA+ | 0.9956 |
Caco-2 Permeability | Caco2+ | 0.8185 |
P-glycoprotein Substrate | Non-substrate | 0.6705 |
P-glycoprotein Inhibitor | Inhibitor | 0.5223 |
Non-inhibitor | 0.9894 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.7817 |
Distribution | ||
Subcellular localization | Mitochondria | 0.6420 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8651 |
CYP450 2D6 Substrate | Non-substrate | 0.8610 |
CYP450 3A4 Substrate | Non-substrate | 0.5554 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.8146 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9425 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9069 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.6994 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.8964 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8246 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7896 |
Non-inhibitor | 0.9600 | |
AMES Toxicity | Non AMES toxic | 0.9236 |
Carcinogens | Non-carcinogens | 0.7759 |
Fish Toxicity | High FHMT | 0.9391 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.5541 |
Honey Bee Toxicity | High HBT | 0.8689 |
Biodegradation | Not ready biodegradable | 0.5697 |
Acute Oral Toxicity | III | 0.8144 |
Carcinogenicity (Three-class) | Non-required | 0.6768 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -1.9976 | LogS |
Caco-2 Permeability | 1.8489 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.8809 | LD50, mol/kg |
Fish Toxicity | 1.0249 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.3646 | 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 - Cyclic ketone - Ketone - 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