ISOBORNYL ISOVALERATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOBORNYL ISOVALERATE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 7779-73-9 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 76957121 |
| IUPAC Name | [(1R,3R,4R)-4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl] 3-methylbutanoate |
| InChI | InChI=1S/C15H26O2/c1-10(2)8-13(16)17-12-9-11-6-7-15(12,5)14(11,3)4/h10-12H,6-9H2,1-5H3/t11-,12-,15+/m1/s1 |
| InChI Key | MPYYVGIJHREDBO-JMSVASOKSA-N |
| Canonical SMILES | CC(C)CC(=O)OC1CC2CCC1(C2(C)C)C |
| Molecular Formula | C15H26O2 |
| Wikipedia | isobornyl isovalerate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 238.371 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 319.0 |
| 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 Y M A A A A w 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 x S g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A C A A A E A A A A A A G A w P A P g A A A A A A A A A C A A A I A A B A A A Y A A D A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 238.193 |
| Exact Mass | 238.193 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Defined Atom Stereocenter Count | 3 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9795 |
| Human Intestinal Absorption | HIA+ | 0.9945 |
| Caco-2 Permeability | Caco2+ | 0.7701 |
| P-glycoprotein Substrate | Non-substrate | 0.6162 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5584 |
| Non-inhibitor | 0.6194 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8204 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7375 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8304 |
| CYP450 2D6 Substrate | Non-substrate | 0.8854 |
| CYP450 3A4 Substrate | Substrate | 0.6848 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.9496 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9256 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9527 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8090 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9436 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9590 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9196 |
| Non-inhibitor | 0.8548 | |
| AMES Toxicity | Non AMES toxic | 0.8863 |
| Carcinogens | Non-carcinogens | 0.7937 |
| Fish Toxicity | High FHMT | 0.9268 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9797 |
| Honey Bee Toxicity | High HBT | 0.8595 |
| Biodegradation | Not ready biodegradable | 0.7417 |
| Acute Oral Toxicity | III | 0.8344 |
| Carcinogenicity (Three-class) | Non-required | 0.5980 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7768 | LogS |
| Caco-2 Permeability | 1.3165 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6470 | LD50, mol/kg |
| Fish Toxicity | 0.5335 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4574 | 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 | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Bicyclic monoterpenoid - Bornane monoterpenoid - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
From ClassyFire