Methyl 4,8-decadienoate

Details

• Internal ID: b2edfa4f-4141-43f5-a3de-9e7d6cdc181b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl (4E,8E)-deca-4,8-dienoate
• SMILES (Canonical): CC=CCCC=CCCC(=O)OC
• SMILES (Isomeric): C/C=C/CC/C=C/CCC(=O)OC
• InChI: InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4,7-8H,5-6,9-10H2,1-2H3/b4-3+,8-7+
• InChI Key: ZYNYTTXGMNCKDP-DYWGDJMRSA-N
• Popularity: 0 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: 2.60
• Atomic LogP (AlogP): 2.85
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• methyl (4E,8E)-deca-4,8-dienoate
• SCHEMBL3084656
• SCHEMBL21594794
• CHEBI:192218
• ZYNYTTXGMNCKDP-DYWGDJMRSA-N
• 4,8-Decadienoic acid,methyl ester
• 4,8-DECADIENOIC ACID METHYL ESTER

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.8205	82.05%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Plasma membrane	0.4423	44.23%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8521	85.21%
OATP1B3 inhibitior	+	0.8853	88.53%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7517	75.17%
P-glycoprotein inhibitior	-	0.9843	98.43%
P-glycoprotein substrate	-	0.9632	96.32%
CYP3A4 substrate	-	0.6331	63.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9803	98.03%
CYP2C9 inhibition	-	0.9573	95.73%
CYP2C19 inhibition	-	0.9658	96.58%
CYP2D6 inhibition	-	0.9650	96.50%
CYP1A2 inhibition	-	0.7082	70.82%
CYP2C8 inhibition	-	0.9703	97.03%
CYP inhibitory promiscuity	-	0.8941	89.41%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.7668	76.68%
Eye corrosion	+	0.9574	95.74%
Eye irritation	+	0.9383	93.83%
Skin irritation	+	0.5662	56.62%
Skin corrosion	-	0.9976	99.76%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3717	37.17%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.7190	71.90%
skin sensitisation	+	0.7593	75.93%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.9730	97.30%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.5298	52.98%
Acute Oral Toxicity (c)	III	0.8749	87.49%
Estrogen receptor binding	-	0.9263	92.63%
Androgen receptor binding	-	0.9302	93.02%
Thyroid receptor binding	-	0.7558	75.58%
Glucocorticoid receptor binding	-	0.7232	72.32%
Aromatase binding	-	0.8600	86.00%
PPAR gamma	-	0.6625	66.25%
Honey bee toxicity	-	0.9383	93.83%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.8654	86.54%

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	93.25%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.82%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.18%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.81%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	81.64%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.72%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.18%	96.95%

Plants that contains it

• Humulus lupulus

Cross-Links

• PubChem: 6428540
• NPASS: NPC12062