LINALYL ACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
Mainterm | LINALYL ACETATE |
Doc Type | ASP |
CAS Reg.No.(or other ID) | 115-95-7 |
Regnum |
182.60 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 8294 |
IUPAC Name | 3,7-dimethylocta-1,6-dien-3-yl acetate |
InChI | InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3 |
InChI Key | UWKAYLJWKGQEPM-UHFFFAOYSA-N |
Canonical SMILES | CC(=CCCC(C)(C=C)OC(=O)C)C |
Molecular Formula | C12H20O2 |
Wikipedia | linalyl acetate |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 196.29 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 2 |
Rotatable Bond Count | 6 |
Complexity | 237.0 |
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 A 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 E S A g A A C C A A A B A C I A i D S C A A A A A A g A A A I C A A A A A g A B A I A I Q A C A A A E g A A I I A I A A A A 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 A A A A = = |
Topological Polar Surface Area | 26.3 |
Monoisotopic Mass | 196.146 |
Exact Mass | 196.146 |
XLogP3 | None |
XLogP3-AA | 3.3 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 14 |
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+ | 0.9701 |
Human Intestinal Absorption | HIA+ | 0.9738 |
Caco-2 Permeability | Caco2+ | 0.6908 |
P-glycoprotein Substrate | Non-substrate | 0.5851 |
P-glycoprotein Inhibitor | Inhibitor | 0.5000 |
Non-inhibitor | 0.6249 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.8737 |
Distribution | ||
Subcellular localization | Mitochondria | 0.5406 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8744 |
CYP450 2D6 Substrate | Non-substrate | 0.8970 |
CYP450 3A4 Substrate | Substrate | 0.6263 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.6937 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8555 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9292 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.7144 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.8246 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7763 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9416 |
Non-inhibitor | 0.9231 | |
AMES Toxicity | Non AMES toxic | 0.9524 |
Carcinogens | Carcinogens | 0.5787 |
Fish Toxicity | High FHMT | 0.8593 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.8999 |
Honey Bee Toxicity | High HBT | 0.8847 |
Biodegradation | Ready biodegradable | 0.8414 |
Acute Oral Toxicity | IV | 0.6409 |
Carcinogenicity (Three-class) | Warning | 0.4855 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -3.0506 | LogS |
Caco-2 Permeability | 1.3291 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.4627 | LD50, mol/kg |
Fish Toxicity | 1.0987 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.0540 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
Route of Exposure | |
---|---|
Mechanism of Toxicity | |
Metabolism | |
Toxicity Values | |
Lethal Dose | |
Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
Minimum Risk Level | |
Health Effects | |
Treatment | |
Reference |
|
From T3DB
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Lipids and lipid-like molecules |
Class | Prenol lipids |
Subclass | Monoterpenoids |
Intermediate Tree Nodes | Not available |
Direct Parent | Acyclic monoterpenoids |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Acyclic monoterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
Description | This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription factors, such as AP-1/c-Jun, c-Fos, ATF-2, Sp1 and Sp3, to mediate ERE-independent signaling. Ligand binding induces a conformational change allowing subsequent or combinatorial association with multiprotein coactivator complexes through LXXLL motifs of their respective components. Mutual transrepression occurs between the estrogen receptor (ER) and NF-kappa-B in a cell-type specific manner. Decreases NF-kappa-B DNA-binding activity and inhibits NF-kappa-B-mediated transcription from the IL6 promoter and displace RELA/p65 and associated coregulators from the promoter. Recruited to the NF-kappa-B response element of the CCL2 and IL8 promoters and can displace CREBBP. Present with NF-kappa-B components RELA/p65 and NFKB1/p50 on ERE sequences. Can also act synergistically with NF-kappa-B to activate transcription involving respective recruitment adjacent response elements; the function involves CREBBP. Can activate the transcriptional activity of TFF1. Also mediates membrane-initiated estrogen signaling involving various kinase cascades. Isoform 3 is involved in activation of NOS3 and endothelial nitric oxide production. Isoforms lacking one or several functional domains are thought to modulate transcriptional activity by competitive ligand or DNA binding and/or heterodimerization with the full length receptor. Essential for MTA1-mediated transcriptional regulation of BRCA1 and BCAS3. Isoform 3 can bind to ERE and inhibit isoform 1.
- Gene Name:
- ESR1
- Uniprot ID:
- P03372
- Molecular Weight:
- 66215.45 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
From T3DB