methyl (2E,4E)-deca-2,4,6-trienoate

Details

• Internal ID: 48c0a69b-20db-4fe1-879a-25e46ac08273
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl (2E,4E)-deca-2,4,6-trienoate
• SMILES (Canonical): CCCC=CC=CC=CC(=O)OC
• SMILES (Isomeric): CCCC=C/C=C/C=C/C(=O)OC
• InChI: InChI=1S/C11H16O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h5-10H,3-4H2,1-2H3/b6-5?,8-7+,10-9+
• InChI Key: DLNQRJFVXCCDKL-YPWIGCSLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₂
• Molecular Weight: 180.24 g/mol
• Exact Mass: 180.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.63
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9949	99.49%
Caco-2	+	0.9138	91.38%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Plasma membrane	0.5382	53.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7121	71.21%
P-glycoprotein inhibitior	-	0.9861	98.61%
P-glycoprotein substrate	-	0.9381	93.81%
CYP3A4 substrate	-	0.5933	59.33%
CYP2C9 substrate	+	0.6104	61.04%
CYP2D6 substrate	-	0.9019	90.19%
CYP3A4 inhibition	-	0.9876	98.76%
CYP2C9 inhibition	-	0.9273	92.73%
CYP2C19 inhibition	-	0.9285	92.85%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	-	0.6713	67.13%
CYP2C8 inhibition	-	0.9191	91.91%
CYP inhibitory promiscuity	-	0.8345	83.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5500	55.00%
Carcinogenicity (trinary)	Non-required	0.5738	57.38%
Eye corrosion	+	0.9467	94.67%
Eye irritation	+	0.9657	96.57%
Skin irritation	+	0.7830	78.30%
Skin corrosion	-	0.8557	85.57%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7027	70.27%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5849	58.49%
skin sensitisation	+	0.9520	95.20%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.6476	64.76%
Acute Oral Toxicity (c)	III	0.8094	80.94%
Estrogen receptor binding	-	0.8362	83.62%
Androgen receptor binding	-	0.7601	76.01%
Thyroid receptor binding	-	0.7223	72.23%
Glucocorticoid receptor binding	-	0.6213	62.13%
Aromatase binding	-	0.7059	70.59%
PPAR gamma	-	0.7942	79.42%
Honey bee toxicity	-	0.9404	94.04%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7507	75.07%

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	96.48%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.64%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.47%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.28%	89.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.49%	94.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.19%	96.00%

Plants that contains it

• Euphorbia pulcherrima

Cross-Links

• PubChem: 150052112
• LOTUS: LTS0173595
• wikiData: Q104984505