3-Hexenyl 2-methylbutanoate

Details

• Internal ID: 91fc5516-718c-459e-8741-1526dfffc61e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(E)-hex-3-enyl] 2-methylbutanoate
• SMILES (Canonical): CCC=CCCOC(=O)C(C)CC
• SMILES (Isomeric): CC/C=C/CCOC(=O)C(C)CC
• InChI: InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+
• InChI Key: JKKGTSUICJWEKB-VOTSOKGWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.27 g/mol
• Exact Mass: 184.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 10094-41-4
• 2-Methylbutyric acid 3-hexenyl ester
• 3-hexenyl 2-meth-ylbutanoate
• SCHEMBL309639
• SCHEMBL2639723
• AKOS015903187

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8964	89.64%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.5204	52.04%
OATP2B1 inhibitior	-	0.8424	84.24%
OATP1B1 inhibitior	+	0.8469	84.69%
OATP1B3 inhibitior	+	0.9165	91.65%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6178	61.78%
P-glycoprotein inhibitior	-	0.9851	98.51%
P-glycoprotein substrate	-	0.9630	96.30%
CYP3A4 substrate	-	0.6344	63.44%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.9304	93.04%
CYP2C9 inhibition	-	0.9275	92.75%
CYP2C19 inhibition	-	0.9262	92.62%
CYP2D6 inhibition	-	0.9294	92.94%
CYP1A2 inhibition	-	0.5760	57.60%
CYP2C8 inhibition	-	0.9652	96.52%
CYP inhibitory promiscuity	-	0.7063	70.63%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.5514	55.14%
Eye corrosion	+	0.9254	92.54%
Eye irritation	+	0.8641	86.41%
Skin irritation	-	0.6023	60.23%
Skin corrosion	-	0.9960	99.60%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4293	42.93%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.7688	76.88%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.6920	69.20%
Acute Oral Toxicity (c)	III	0.8813	88.13%
Estrogen receptor binding	-	0.8264	82.64%
Androgen receptor binding	-	0.6155	61.55%
Thyroid receptor binding	-	0.8771	87.71%
Glucocorticoid receptor binding	-	0.6921	69.21%
Aromatase binding	-	0.8115	81.15%
PPAR gamma	-	0.7160	71.60%
Honey bee toxicity	-	0.9365	93.65%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9496	94.96%

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	94.74%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	90.20%	87.45%
CHEMBL2581	P07339	Cathepsin D	89.78%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.20%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.28%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.85%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.71%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.65%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.43%	96.47%
CHEMBL202	P00374	Dihydrofolate reductase	80.61%	89.92%

Plants that contains it

• Artemisia argyi
• Artemisia montana
• Artemisia princeps
• Capsicum annuum

Cross-Links

• PubChem: 6165108
• NPASS: NPC213500