11,14-Octadecadienoic acid, methyl ester

Details

• Internal ID: f2a009e9-8a58-4944-b3dd-6371d704a162
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: methyl (11E,14E)-octadeca-11,14-dienoate
• InChI: InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h5-6,8-9H,3-4,7,10-18H2,1-2H3/b6-5+,9-8+
• InChI Key: KXQNNBUXFKDSAX-HHWLVVFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₂
• Molecular Weight: 294.50 g/mol
• Exact Mass: 294.255880323 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.97
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

• SCHEMBL23068602
• KXQNNBUXFKDSAX-HHWLVVFRSA-N
• Methyl (11E,14E)-11,14-octadecadienoate #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8214	82.14%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Plasma membrane	0.6788	67.88%
OATP2B1 inhibitior	-	0.8520	85.20%
OATP1B1 inhibitior	+	0.7322	73.22%
OATP1B3 inhibitior	+	0.8599	85.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7473	74.73%
P-glycoprotein inhibitior	-	0.6712	67.12%
P-glycoprotein substrate	-	0.8973	89.73%
CYP3A4 substrate	-	0.5754	57.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9705	97.05%
CYP2C9 inhibition	-	0.9433	94.33%
CYP2C19 inhibition	-	0.9415	94.15%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	+	0.5466	54.66%
CYP2C8 inhibition	-	0.8357	83.57%
CYP inhibitory promiscuity	-	0.8518	85.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.7273	72.73%
Eye corrosion	+	0.9418	94.18%
Eye irritation	+	0.7605	76.05%
Skin irritation	+	0.6313	63.13%
Skin corrosion	-	0.9914	99.14%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6708	67.08%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6066	60.66%
skin sensitisation	+	0.8587	85.87%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.6404	64.04%
Acute Oral Toxicity (c)	III	0.6390	63.90%
Estrogen receptor binding	-	0.5568	55.68%
Androgen receptor binding	-	0.8990	89.90%
Thyroid receptor binding	+	0.5783	57.83%
Glucocorticoid receptor binding	+	0.5547	55.47%
Aromatase binding	-	0.5846	58.46%
PPAR gamma	+	0.6626	66.26%
Honey bee toxicity	-	0.9748	97.48%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7324	73.24%
Fish aquatic toxicity	+	0.9613	96.13%

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	97.72%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.19%	98.95%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	89.57%	90.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.50%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.42%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.41%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	85.39%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.91%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.59%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.88%	97.21%
CHEMBL1781	P11387	DNA topoisomerase I	82.29%	97.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.69%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.42%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.04%	86.33%

Plants that contains it

• Cornus officinalis

Cross-Links

• PubChem: 5365677
• NPASS: NPC237165