3,6-Dodecadienoic acid, methyl ester

Details

• Internal ID: e8fc6f6e-4505-49ca-9198-d7d167e548d1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl (3E,6E)-dodeca-3,6-dienoate
• SMILES (Canonical): CCCCCC=CCC=CCC(=O)OC
• SMILES (Isomeric): CCCCC/C=C/C/C=C/CC(=O)OC
• InChI: InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h7-8,10-11H,3-6,9,12H2,1-2H3/b8-7+,11-10+
• InChI Key: QOLQXDRXMBPSFD-ZDVGBALWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 16106-01-7
• Methyl (3E,6E)-3,6-dodecadienoate
• methyl (3E,6E)-dodeca-3,6-dienoate
• Methyl 3,6-dodecadienoate
• SCHEMBL8659430
• QOLQXDRXMBPSFD-ZDVGBALWSA-N
• 1082301-14-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8976	89.76%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Plasma membrane	0.6788	67.88%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	-	0.3855	38.55%
OATP1B3 inhibitior	+	0.8599	85.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7276	72.76%
P-glycoprotein inhibitior	-	0.9581	95.81%
P-glycoprotein substrate	-	0.9021	90.21%
CYP3A4 substrate	-	0.5770	57.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9705	97.05%
CYP2C9 inhibition	-	0.9433	94.33%
CYP2C19 inhibition	-	0.9415	94.15%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	+	0.5466	54.66%
CYP2C8 inhibition	-	0.8196	81.96%
CYP inhibitory promiscuity	-	0.8518	85.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.7273	72.73%
Eye corrosion	+	0.9418	94.18%
Eye irritation	+	0.7433	74.33%
Skin irritation	+	0.6313	63.13%
Skin corrosion	-	0.9914	99.14%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3720	37.20%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6017	60.17%
skin sensitisation	+	0.8587	85.87%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.5225	52.25%
Acute Oral Toxicity (c)	III	0.6390	63.90%
Estrogen receptor binding	-	0.8590	85.90%
Androgen receptor binding	-	0.8160	81.60%
Thyroid receptor binding	-	0.4936	49.36%
Glucocorticoid receptor binding	-	0.6374	63.74%
Aromatase binding	-	0.6366	63.66%
PPAR gamma	-	0.6143	61.43%
Honey bee toxicity	-	0.9869	98.69%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7213	72.13%
Fish aquatic toxicity	+	0.9613	96.13%

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	96.77%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.16%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.69%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.56%	94.33%
CHEMBL230	P35354	Cyclooxygenase-2	87.40%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.68%	92.08%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	84.53%	90.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.98%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.57%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.33%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	81.37%	97.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.51%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.32%	93.56%

Plants that contains it

• Humulus lupulus

Cross-Links

• PubChem: 5367408
• NPASS: NPC296046