[(3S,5Z)-undeca-1,5-dien-3-yl] acetate

Details

• Internal ID: 53ab839c-cd05-462c-a2d8-1049a85e5532
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(3S,5Z)-undeca-1,5-dien-3-yl] acetate
• InChI: InChI=1S/C13H22O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5,9-10,13H,2,4,6-8,11H2,1,3H3/b10-9-/t13-/m1/s1
• InChI Key: UGBVCTPSHZAOJV-ASCRHOAZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.5881	58.81%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Plasma membrane	0.6515	65.15%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.8254	82.54%
OATP1B3 inhibitior	+	0.8870	88.70%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6607	66.07%
P-glycoprotein inhibitior	-	0.9613	96.13%
P-glycoprotein substrate	-	0.9169	91.69%
CYP3A4 substrate	-	0.5169	51.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.8867	88.67%
CYP2C9 inhibition	-	0.9225	92.25%
CYP2C19 inhibition	-	0.8832	88.32%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	+	0.6281	62.81%
CYP2C8 inhibition	-	0.7962	79.62%
CYP inhibitory promiscuity	-	0.7669	76.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.6605	66.05%
Eye corrosion	+	0.9301	93.01%
Eye irritation	+	0.6809	68.09%
Skin irritation	+	0.5869	58.69%
Skin corrosion	-	0.9909	99.09%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4163	41.63%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	+	0.9360	93.60%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.9880	98.80%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.5688	56.88%
Acute Oral Toxicity (c)	III	0.8541	85.41%
Estrogen receptor binding	-	0.8704	87.04%
Androgen receptor binding	-	0.7032	70.32%
Thyroid receptor binding	-	0.7490	74.90%
Glucocorticoid receptor binding	-	0.6183	61.83%
Aromatase binding	-	0.8034	80.34%
PPAR gamma	-	0.6588	65.88%
Honey bee toxicity	-	0.8915	89.15%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6613	66.13%
Fish aquatic toxicity	+	0.9842	98.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.99%	98.95%
CHEMBL240	Q12809	HERG	96.85%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.65%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.70%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.55%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.37%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.08%	96.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.72%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.13%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.28%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.32%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.20%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.27%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11816646
• NPASS: NPC23550
• LOTUS: LTS0262026
• wikiData: Q104375966