Dodecatrienoic acid

Details

• Internal ID: 80ae5e3f-ff5b-494d-a83d-204fad6f6089
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (2E,4E,6E)-dodeca-2,4,6-trienoic acid
• SMILES (Canonical): CCCCCC=CC=CC=CC(=O)O
• SMILES (Isomeric): CCCCC/C=C/C=C/C=C/C(=O)O
• InChI: InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-11H,2-5H2,1H3,(H,13,14)/b7-6+,9-8+,11-10+
• InChI Key: QFQUMHBUJBZOBZ-OBWVEWQSSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• SCHEMBL3684735

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	+	0.9031	90.31%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.7174	71.74%
OATP2B1 inhibitior	-	0.8642	86.42%
OATP1B1 inhibitior	+	0.8259	82.59%
OATP1B3 inhibitior	+	0.8055	80.55%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8011	80.11%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9387	93.87%
CYP3A4 substrate	-	0.6427	64.27%
CYP2C9 substrate	+	0.6079	60.79%
CYP2D6 substrate	-	0.9072	90.72%
CYP3A4 inhibition	-	0.9714	97.14%
CYP2C9 inhibition	-	0.9258	92.58%
CYP2C19 inhibition	-	0.9467	94.67%
CYP2D6 inhibition	-	0.9450	94.50%
CYP1A2 inhibition	+	0.6134	61.34%
CYP2C8 inhibition	-	0.8995	89.95%
CYP inhibitory promiscuity	-	0.9231	92.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5735	57.35%
Carcinogenicity (trinary)	Non-required	0.6314	63.14%
Eye corrosion	+	0.9865	98.65%
Eye irritation	+	0.9593	95.93%
Skin irritation	+	0.9218	92.18%
Skin corrosion	+	0.6052	60.52%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6790	67.90%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	+	0.9037	90.37%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.7943	79.43%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.4745	47.45%
Acute Oral Toxicity (c)	III	0.9289	92.89%
Estrogen receptor binding	-	0.6370	63.70%
Androgen receptor binding	-	0.6570	65.70%
Thyroid receptor binding	-	0.4879	48.79%
Glucocorticoid receptor binding	-	0.5409	54.09%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7195	71.95%
Honey bee toxicity	-	0.9922	99.22%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9601	96.01%

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	94.38%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	90.12%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	89.78%	90.17%
CHEMBL2581	P07339	Cathepsin D	88.25%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.17%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.97%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.92%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.67%	97.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.01%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	81.53%	97.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.73%	93.56%

Plants that contains it

• Fagopyrum esculentum

Cross-Links

• PubChem: 87558245
• LOTUS: LTS0139229
• wikiData: Q104253480