Methyl deca-3,5,7-trienoate

Details

• Internal ID: 1eedb390-aa7c-4435-a3f3-8c715f5f9b9f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl deca-3,5,7-trienoate
• SMILES (Canonical): CCC=CC=CC=CCC(=O)OC
• SMILES (Isomeric): CCC=CC=CC=CCC(=O)OC
• InChI: InChI=1S/C11H16O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h4-9H,3,10H2,1-2H3
• InChI Key: JMDVHIAPNBFHIR-UHFFFAOYSA-N
• Popularity: 1 reference 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: 2.80
• 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	+	0.9971	99.71%
Caco-2	+	0.8921	89.21%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4652	46.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.9385	93.85%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6478	64.78%
P-glycoprotein inhibitior	-	0.9845	98.45%
P-glycoprotein substrate	-	0.9652	96.52%
CYP3A4 substrate	-	0.6417	64.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8773	87.73%
CYP3A4 inhibition	-	0.9812	98.12%
CYP2C9 inhibition	-	0.9473	94.73%
CYP2C19 inhibition	-	0.9366	93.66%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.7655	76.55%
CYP2C8 inhibition	-	0.9383	93.83%
CYP inhibitory promiscuity	-	0.8734	87.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5974	59.74%
Carcinogenicity (trinary)	Non-required	0.7144	71.44%
Eye corrosion	+	0.9547	95.47%
Eye irritation	+	0.9644	96.44%
Skin irritation	+	0.8682	86.82%
Skin corrosion	-	0.9070	90.70%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3936	39.36%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6091	60.91%
skin sensitisation	+	0.8477	84.77%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.6533	65.33%
Acute Oral Toxicity (c)	III	0.5309	53.09%
Estrogen receptor binding	-	0.8442	84.42%
Androgen receptor binding	-	0.7775	77.75%
Thyroid receptor binding	-	0.7463	74.63%
Glucocorticoid receptor binding	-	0.6559	65.59%
Aromatase binding	-	0.6448	64.48%
PPAR gamma	-	0.7139	71.39%
Honey bee toxicity	-	0.9366	93.66%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.6714	67.14%

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	94.52%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.64%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.22%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	85.77%	83.82%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.68%	89.34%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.22%	94.33%

Plants that contains it

• Euphorbia pulcherrima

Cross-Links

• PubChem: 129725847
• LOTUS: LTS0168847
• wikiData: Q105131295