Heptadec-12-en-2-yl acetate

Details

• Internal ID: 225ec2ba-e514-46ce-94f4-a9cd8b7627f7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: heptadec-12-en-2-yl acetate
• InChI: InChI=1S/C19H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)21-19(3)20/h7-8,18H,4-6,9-17H2,1-3H3
• InChI Key: KJLQAGXPUMGKSW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₆O₂
• Molecular Weight: 296.50 g/mol
• Exact Mass: 296.271530387 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 6.20
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8175	81.75%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Plasma membrane	0.6656	66.56%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.8968	89.68%
OATP1B3 inhibitior	+	0.8978	89.78%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6679	66.79%
P-glycoprotein inhibitior	-	0.6793	67.93%
P-glycoprotein substrate	-	0.8715	87.15%
CYP3A4 substrate	-	0.5472	54.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9343	93.43%
CYP2C9 inhibition	-	0.9175	91.75%
CYP2C19 inhibition	-	0.8856	88.56%
CYP2D6 inhibition	-	0.9402	94.02%
CYP1A2 inhibition	+	0.5871	58.71%
CYP2C8 inhibition	-	0.9479	94.79%
CYP inhibitory promiscuity	-	0.7362	73.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6573	65.73%
Eye corrosion	+	0.9009	90.09%
Eye irritation	+	0.7313	73.13%
Skin irritation	-	0.5490	54.90%
Skin corrosion	-	0.9929	99.29%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6489	64.89%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5264	52.64%
skin sensitisation	+	0.8704	87.04%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.6516	65.16%
Acute Oral Toxicity (c)	III	0.8487	84.87%
Estrogen receptor binding	-	0.8313	83.13%
Androgen receptor binding	-	0.6230	62.30%
Thyroid receptor binding	+	0.5666	56.66%
Glucocorticoid receptor binding	-	0.5787	57.87%
Aromatase binding	-	0.8256	82.56%
PPAR gamma	+	0.7285	72.85%
Honey bee toxicity	-	0.9656	96.56%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	+	0.7062	70.62%
Fish aquatic toxicity	+	0.9609	96.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.22%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.98%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.60%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.58%	97.29%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.32%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.20%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.86%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.72%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.35%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.10%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	84.58%	87.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.53%	95.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.66%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.77%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.60%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.45%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	80.75%	94.73%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.09%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73299845
• LOTUS: LTS0108399
• wikiData: Q105141885