cis-Hexenyl tiglate

Details

• Internal ID: 7db7eed0-ee41-4053-8fd5-43e6109f8ae1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(Z)-hex-1-enyl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5,8-9H,4,6-7H2,1-3H3/b9-8-,10-5+
• InChI Key: WLYRYWQOUXKANL-JMJQRBITSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₂
• Molecular Weight: 182.26 g/mol
• Exact Mass: 182.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• ((Z)-hex-1-enyl) (E)-2-methylbut-2-enoate
• [(Z)-hex-1-enyl] (E)-2-methylbut-2-enoate
• RefChem:577405
• cis-3-Hexenyl alpha-methylcrotonate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9268	92.68%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.3624	36.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7895	78.95%
OATP1B3 inhibitior	+	0.9144	91.44%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8947	89.47%
P-glycoprotein inhibitior	-	0.9787	97.87%
P-glycoprotein substrate	-	0.8892	88.92%
CYP3A4 substrate	-	0.5877	58.77%
CYP2C9 substrate	+	0.5959	59.59%
CYP2D6 substrate	-	0.8739	87.39%
CYP3A4 inhibition	-	0.9528	95.28%
CYP2C9 inhibition	-	0.9057	90.57%
CYP2C19 inhibition	-	0.8557	85.57%
CYP2D6 inhibition	-	0.9261	92.61%
CYP1A2 inhibition	-	0.7331	73.31%
CYP2C8 inhibition	-	0.9130	91.30%
CYP inhibitory promiscuity	-	0.6186	61.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.5542	55.42%
Eye corrosion	+	0.8457	84.57%
Eye irritation	+	0.6509	65.09%
Skin irritation	+	0.7911	79.11%
Skin corrosion	-	0.8405	84.05%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5260	52.60%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	+	0.8284	82.84%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.9000	90.00%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.6307	63.07%
Acute Oral Toxicity (c)	III	0.7167	71.67%
Estrogen receptor binding	-	0.8141	81.41%
Androgen receptor binding	-	0.8221	82.21%
Thyroid receptor binding	-	0.7509	75.09%
Glucocorticoid receptor binding	-	0.7962	79.62%
Aromatase binding	-	0.7025	70.25%
PPAR gamma	-	0.7693	76.93%
Honey bee toxicity	-	0.9629	96.29%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9540	95.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	93.81%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.75%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.49%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.87%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.63%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.33%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.07%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	80.48%	94.73%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.43%	94.33%

Plants that contains it

• Lonicera japonica

Cross-Links

• PubChem: 129848383
• LOTUS: LTS0191373
• wikiData: Q105308356