methyl (4Z,8E)-trideca-4,8,12-trienoate

Details

• Internal ID: f8c04d5d-7b45-4382-9342-2926fe1ae543
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl (4Z,8E)-trideca-4,8,12-trienoate
• SMILES (Canonical): COC(=O)CCC=CCCC=CCCC=C
• SMILES (Isomeric): COC(=O)CC/C=C\CC/C=C/CCC=C
• InChI: InChI=1S/C14H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3,6-7,10-11H,1,4-5,8-9,12-13H2,2H3/b7-6+,11-10-
• InChI Key: CBXFSJPKRGHKGL-WFKFFMJQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₂
• Molecular Weight: 222.32 g/mol
• Exact Mass: 222.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9930	99.30%
Caco-2	+	0.7596	75.96%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Plasma membrane	0.5571	55.71%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8923	89.23%
OATP1B3 inhibitior	+	0.8873	88.73%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6270	62.70%
P-glycoprotein inhibitior	-	0.9519	95.19%
P-glycoprotein substrate	-	0.9646	96.46%
CYP3A4 substrate	-	0.6038	60.38%
CYP2C9 substrate	-	0.8080	80.80%
CYP2D6 substrate	-	0.8416	84.16%
CYP3A4 inhibition	-	0.9570	95.70%
CYP2C9 inhibition	-	0.9382	93.82%
CYP2C19 inhibition	-	0.9315	93.15%
CYP2D6 inhibition	-	0.9651	96.51%
CYP1A2 inhibition	-	0.6306	63.06%
CYP2C8 inhibition	-	0.9521	95.21%
CYP inhibitory promiscuity	-	0.9120	91.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5920	59.20%
Carcinogenicity (trinary)	Non-required	0.7214	72.14%
Eye corrosion	+	0.9701	97.01%
Eye irritation	+	0.8894	88.94%
Skin irritation	+	0.6603	66.03%
Skin corrosion	-	0.9899	98.99%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4764	47.64%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6841	68.41%
skin sensitisation	+	0.7700	77.00%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.6178	61.78%
Acute Oral Toxicity (c)	III	0.6368	63.68%
Estrogen receptor binding	-	0.7815	78.15%
Androgen receptor binding	-	0.9411	94.11%
Thyroid receptor binding	-	0.6224	62.24%
Glucocorticoid receptor binding	-	0.5702	57.02%
Aromatase binding	-	0.7278	72.78%
PPAR gamma	+	0.5876	58.76%
Honey bee toxicity	-	0.8608	86.08%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9285	92.85%

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	92.82%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.47%	96.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.60%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	85.32%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.06%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.85%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.84%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.38%	91.07%

Plants that contains it

• Hansenia weberbaueriana

Cross-Links

• PubChem: 5322113
• NPASS: NPC113239