Methyl octadeca-3,9,11,17-tetraen-5,7-diynoate

Details

• Internal ID: 0bce453d-59b0-4164-a86a-8c411a774e2c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl octadeca-3,9,11,17-tetraen-5,7-diynoate
• SMILES (Canonical): COC(=O)CC=CC#CC#CC=CC=CCCCCC=C
• SMILES (Isomeric): COC(=O)CC=CC#CC#CC=CC=CCCCCC=C
• InChI: InChI=1S/C19H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3,8-11,16-17H,1,4-7,18H2,2H3
• InChI Key: TYFCMSPPVAIFCP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₂
• Molecular Weight: 282.40 g/mol
• Exact Mass: 282.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Plasma membrane	0.5292	52.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8532	85.32%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6263	62.63%
P-glycoprotein inhibitior	-	0.7470	74.70%
P-glycoprotein substrate	-	0.8248	82.48%
CYP3A4 substrate	+	0.5629	56.29%
CYP2C9 substrate	-	0.8042	80.42%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.9070	90.70%
CYP2C9 inhibition	-	0.8874	88.74%
CYP2C19 inhibition	-	0.8617	86.17%
CYP2D6 inhibition	-	0.9599	95.99%
CYP1A2 inhibition	-	0.5203	52.03%
CYP2C8 inhibition	-	0.7320	73.20%
CYP inhibitory promiscuity	-	0.8352	83.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5320	53.20%
Carcinogenicity (trinary)	Non-required	0.6543	65.43%
Eye corrosion	+	0.9653	96.53%
Eye irritation	-	0.8032	80.32%
Skin irritation	+	0.7027	70.27%
Skin corrosion	-	0.9020	90.20%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7643	76.43%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6216	62.16%
skin sensitisation	+	0.8116	81.16%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.7920	79.20%
Acute Oral Toxicity (c)	III	0.5347	53.47%
Estrogen receptor binding	+	0.6789	67.89%
Androgen receptor binding	-	0.5366	53.66%
Thyroid receptor binding	+	0.5233	52.33%
Glucocorticoid receptor binding	+	0.5486	54.86%
Aromatase binding	+	0.6120	61.20%
PPAR gamma	+	0.7204	72.04%
Honey bee toxicity	-	0.8051	80.51%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.8784	87.84%

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	94.69%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.80%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.65%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.54%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.80%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.79%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.45%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.65%	89.34%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	81.10%	95.52%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.51%	95.71%

Plants that contains it

• Jacobaea vulgaris

Cross-Links

• PubChem: 162880564
• LOTUS: LTS0129418
• wikiData: Q105267280