[(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate

Details

• Internal ID: f45f4c33-81f5-45b7-94c5-f86391e6b95d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(2E,4S)-4-ethenyl-2,5-dimethylhexa-2,5-dienyl] propanoate
• InChI: InChI=1S/C13H20O2/c1-6-12(10(3)4)8-11(5)9-15-13(14)7-2/h6,8,12H,1,3,7,9H2,2,4-5H3/b11-8+/t12-/m0/s1
• InChI Key: UYACSVLHQPEITQ-OBIHZWKSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.7370	73.70%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5551	55.51%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.9359	93.59%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7273	72.73%
P-glycoprotein inhibitior	-	0.9414	94.14%
P-glycoprotein substrate	-	0.9046	90.46%
CYP3A4 substrate	-	0.5519	55.19%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.7770	77.70%
CYP2C9 inhibition	-	0.9057	90.57%
CYP2C19 inhibition	-	0.8558	85.58%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	-	0.7429	74.29%
CYP2C8 inhibition	-	0.8250	82.50%
CYP inhibitory promiscuity	-	0.6297	62.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5300	53.00%
Carcinogenicity (trinary)	Warning	0.4945	49.45%
Eye corrosion	+	0.7966	79.66%
Eye irritation	+	0.7440	74.40%
Skin irritation	+	0.6163	61.63%
Skin corrosion	-	0.9832	98.32%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4007	40.07%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5091	50.91%
skin sensitisation	+	0.7039	70.39%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.9444	94.44%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5499	54.99%
Acute Oral Toxicity (c)	III	0.6764	67.64%
Estrogen receptor binding	-	0.8896	88.96%
Androgen receptor binding	-	0.8938	89.38%
Thyroid receptor binding	-	0.8262	82.62%
Glucocorticoid receptor binding	-	0.9114	91.14%
Aromatase binding	-	0.7506	75.06%
PPAR gamma	-	0.6646	66.46%
Honey bee toxicity	-	0.7273	72.73%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9773	97.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.27%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.62%	83.82%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.15%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.10%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.33%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.00%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.05%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.23%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.12%	96.38%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.52%	82.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.77%	91.11%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 101415510
• LOTUS: LTS0030623
• wikiData: Q105281240