Methyl octadeca-3,9-dienoate

Details

• Internal ID: 7cfa038a-054e-4c1f-9812-c7c4db2f7af0
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: methyl octadeca-3,9-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/h10-11,16-17H,3-9,12-15,18H2,1-2H3
• InChI Key: VBPKOPGNWSSOTC-UHFFFAOYSA-N
• Popularity: 2 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: 7.10
• Atomic LogP (AlogP): 5.97
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8041	80.41%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Plasma membrane	0.6788	67.88%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.8156	81.56%
OATP1B3 inhibitior	+	0.8599	85.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.5747	57.47%
P-glycoprotein inhibitior	-	0.6541	65.41%
P-glycoprotein substrate	-	0.9169	91.69%
CYP3A4 substrate	-	0.5829	58.29%
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	-	0.8701	87.01%
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	+	0.9075	90.75%
Skin irritation	+	0.6313	63.13%
Skin corrosion	-	0.9914	99.14%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8364	83.64%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6682	66.82%
skin sensitisation	+	0.8587	85.87%
Respiratory toxicity	-	0.9556	95.56%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5971	59.71%
Acute Oral Toxicity (c)	III	0.6390	63.90%
Estrogen receptor binding	-	0.7750	77.50%
Androgen receptor binding	-	0.7567	75.67%
Thyroid receptor binding	+	0.5587	55.87%
Glucocorticoid receptor binding	-	0.7159	71.59%
Aromatase binding	-	0.8543	85.43%
PPAR gamma	+	0.7204	72.04%
Honey bee toxicity	-	0.9841	98.41%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	+	0.9124	91.24%
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	97.21%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.70%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.62%	96.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.98%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.54%	97.29%
CHEMBL2581	P07339	Cathepsin D	89.42%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	89.01%	89.63%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.25%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.79%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.45%	92.86%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.39%	89.34%
CHEMBL1781	P11387	DNA topoisomerase I	83.73%	97.00%
CHEMBL2885	P07451	Carbonic anhydrase III	83.47%	87.45%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.16%	91.81%

Plants that contains it

• Aster alpinus

Cross-Links

• PubChem: 162966654
• LOTUS: LTS0077560
• wikiData: Q105283402