2-Hydroxypiperitone
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-Hydroxypiperitone |
| CAS number | 490-03-9 |
| Flavouring type | substances |
| FL No. | 07.168 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 79023 |
| IUPAC Name | 2-hydroxy-3-methyl-6-propan-2-ylcyclohex-2-en-1-one |
| InChI | InChI=1S/C10H16O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h6,8,11H,4-5H2,1-3H3 |
| InChI Key | QSIMLPCPCXVYDD-UHFFFAOYSA-N |
| Canonical SMILES | CC1=C(C(=O)C(CC1)C(C)C)O |
| Molecular Formula | C10H16O2 |
| Wikipedia | diosphenol |
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 | 1 |
| Complexity | 226.0 |
| 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 S A g A A C A A A A A g C I A o B Q A A I A A A A g I A A A C A F A A E g A A B I A A A A A Q A A E g A A I A Q O I y G A O g 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 | 2.0 |
| 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+ | 0.7987 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7890 |
| P-glycoprotein Substrate | Non-substrate | 0.5371 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6240 |
| Non-inhibitor | 0.7484 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8261 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7157 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7946 |
| CYP450 2D6 Substrate | Non-substrate | 0.8297 |
| CYP450 3A4 Substrate | Substrate | 0.6599 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6924 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7865 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8212 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7780 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8915 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7772 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9497 |
| Non-inhibitor | 0.9004 | |
| AMES Toxicity | Non AMES toxic | 0.9006 |
| Carcinogens | Non-carcinogens | 0.8726 |
| Fish Toxicity | High FHMT | 0.7716 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8363 |
| Honey Bee Toxicity | High HBT | 0.8315 |
| Biodegradation | Ready biodegradable | 0.8151 |
| Acute Oral Toxicity | III | 0.7775 |
| Carcinogenicity (Three-class) | Non-required | 0.6199 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9930 | LogS |
| Caco-2 Permeability | 2.0470 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8283 | LD50, mol/kg |
| Fish Toxicity | 1.7577 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1549 | 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 - 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