Methyl 4-oxooctadeca-9,11,13-trienoate

Details

• Internal ID: ccda5353-9901-4679-bfc7-8a0803001f9a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: methyl 4-oxooctadeca-9,11,13-trienoate
• SMILES (Canonical): CCCCC=CC=CC=CCCCCC(=O)CCC(=O)OC
• SMILES (Isomeric): CCCCC=CC=CC=CCCCCC(=O)CCC(=O)OC
• InChI: InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)16-17-19(21)22-2/h6-11H,3-5,12-17H2,1-2H3
• InChI Key: BGHALTBJTYRCGM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₃
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.21949481 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.93
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.7739	77.39%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6028	60.28%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8158	81.58%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7183	71.83%
P-glycoprotein inhibitior	-	0.5359	53.59%
P-glycoprotein substrate	-	0.8358	83.58%
CYP3A4 substrate	-	0.5528	55.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8749	87.49%
CYP3A4 inhibition	-	0.9488	94.88%
CYP2C9 inhibition	-	0.9326	93.26%
CYP2C19 inhibition	-	0.9309	93.09%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	-	0.6453	64.53%
CYP2C8 inhibition	-	0.8056	80.56%
CYP inhibitory promiscuity	-	0.8471	84.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6623	66.23%
Carcinogenicity (trinary)	Non-required	0.7303	73.03%
Eye corrosion	+	0.6744	67.44%
Eye irritation	-	0.5866	58.66%
Skin irritation	-	0.7051	70.51%
Skin corrosion	-	0.9875	98.75%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7993	79.93%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5440	54.40%
skin sensitisation	+	0.5154	51.54%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.5823	58.23%
Acute Oral Toxicity (c)	III	0.8006	80.06%
Estrogen receptor binding	-	0.5311	53.11%
Androgen receptor binding	-	0.6674	66.74%
Thyroid receptor binding	-	0.5819	58.19%
Glucocorticoid receptor binding	-	0.4863	48.63%
Aromatase binding	-	0.7057	70.57%
PPAR gamma	+	0.5648	56.48%
Honey bee toxicity	-	0.9530	95.30%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	+	0.9693	96.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.71%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.42%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.79%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.94%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	88.52%	98.03%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.01%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.17%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.70%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.67%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.50%	97.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.42%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.60%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	81.13%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	80.71%	90.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.49%	89.34%

Plants that contains it

• Chrysobalanus icaco

Cross-Links

• PubChem: 53680500
• LOTUS: LTS0013483
• wikiData: Q104935534