3-methylbutyl (E)-hex-3-enoate

Details

• Internal ID: 992890c5-d721-4a14-9c75-6aaa479139b7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 3-methylbutyl (E)-hex-3-enoate
• SMILES (Canonical): CCC=CCC(=O)OCCC(C)C
• SMILES (Isomeric): CC/C=C/CC(=O)OCCC(C)C
• InChI: InChI=1S/C11H20O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h5-6,10H,4,7-9H2,1-3H3/b6-5+
• InChI Key: NKKNXGRSBVQXTN-AATRIKPKSA-N
• Popularity: 0 references 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: 3.20
• Atomic LogP (AlogP): 2.93
• 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	+	0.9970	99.70%
Caco-2	+	0.9316	93.16%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4194	41.94%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.8994	89.94%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7636	76.36%
P-glycoprotein inhibitior	-	0.9758	97.58%
P-glycoprotein substrate	-	0.9337	93.37%
CYP3A4 substrate	-	0.5776	57.76%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.9479	94.79%
CYP2C9 inhibition	-	0.9177	91.77%
CYP2C19 inhibition	-	0.9101	91.01%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.5617	56.17%
CYP2C8 inhibition	-	0.9591	95.91%
CYP inhibitory promiscuity	-	0.7811	78.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.5960	59.60%
Eye corrosion	+	0.9134	91.34%
Eye irritation	+	0.9781	97.81%
Skin irritation	-	0.5114	51.14%
Skin corrosion	-	0.9939	99.39%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6230	62.30%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.7985	79.85%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.5655	56.55%
Acute Oral Toxicity (c)	III	0.8843	88.43%
Estrogen receptor binding	-	0.9392	93.92%
Androgen receptor binding	-	0.9034	90.34%
Thyroid receptor binding	-	0.8460	84.60%
Glucocorticoid receptor binding	-	0.7991	79.91%
Aromatase binding	-	0.9072	90.72%
PPAR gamma	-	0.7916	79.16%
Honey bee toxicity	-	0.9519	95.19%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9827	98.27%

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	95.42%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.58%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.44%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.34%	97.29%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.46%	89.34%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.25%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	84.14%	87.45%
CHEMBL2581	P07339	Cathepsin D	83.55%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	82.65%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.04%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.70%	94.45%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 91746443
• NPASS: NPC141469