Linalyl Acetate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	9db6c4c2-80a9-4cfa-a0b3-d240a29eee15
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
IUPAC Name	3,7-dimethylocta-1,6-dien-3-yl acetate
SMILES (Canonical)
SMILES (Isomeric)
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
Popularity	1,789 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₂₀O₂
Molecular Weight	196.29 g/mol
Exact Mass	196.146329876 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	3.30
Atomic LogP (AlogP)	3.24
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

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115-95-7

Linalool acetate

Bergamiol

Bergamol

3,7-dimethylocta-1,6-dien-3-yl acetate

Lynalyl acetate

Linalol acetate

Licareol acetate

Acetic acid linalool ester

1,6-Octadien-3-ol, 3,7-dimethyl-, 3-acetate

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.7102	71.02%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5406	54.06%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9380	93.80%
OATP1B3 inhibitior	+	0.8483	84.83%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8899	88.99%
P-glycoprotein inhibitior	-	0.9718	97.18%
P-glycoprotein substrate	-	0.9660	96.60%
CYP3A4 substrate	-	0.5425	54.25%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8246	82.46%
CYP2C9 inhibition	-	0.8555	85.55%
CYP2C19 inhibition	-	0.7144	71.44%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.6937	69.37%
CYP2C8 inhibition	-	0.9523	95.23%
CYP inhibitory promiscuity	-	0.7763	77.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5200	52.00%
Carcinogenicity (trinary)	Warning	0.4855	48.55%
Eye corrosion	+	0.5710	57.10%
Eye irritation	+	0.9520	95.20%
Skin irritation	+	0.8736	87.36%
Skin corrosion	-	0.9812	98.12%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5363	53.63%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5616	56.16%
skin sensitisation	+	0.9075	90.75%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.7521	75.21%
Acute Oral Toxicity (c)	IV	0.6409	64.09%
Estrogen receptor binding	-	0.9315	93.15%
Androgen receptor binding	-	0.9206	92.06%
Thyroid receptor binding	-	0.8217	82.17%
Glucocorticoid receptor binding	-	0.7858	78.58%
Aromatase binding	-	0.8704	87.04%
PPAR gamma	-	0.8754	87.54%
Honey bee toxicity	-	0.7218	72.18%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9139	91.39%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.78%	96.95%
CHEMBL2581	P07339	Cathepsin D	91.05%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.21%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.78%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.04%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.11%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.70%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.61%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.23%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	80.40%	94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Abies sachalinensis

Acokanthera oblongifolia