Tetradec-4-enoic acid

Details

• Internal ID: d4a32e5d-7671-453d-9de3-850969f477cd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: tetradec-4-enoic acid
• SMILES (Canonical): CCCCCCCCCC=CCCC(=O)O
• SMILES (Isomeric): CCCCCCCCCC=CCCC(=O)O
• InChI: InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h10-11H,2-9,12-13H2,1H3,(H,15,16)
• InChI Key: CUVLOCDGQCUQSI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₂
• Molecular Weight: 226.35 g/mol
• Exact Mass: 226.193280068 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• CUVLOCDGQCUQSI-UHFFFAOYSA-N
• DTXSID801315404

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8586	85.86%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Plasma membrane	0.6514	65.14%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	-	0.3330	33.30%
OATP1B3 inhibitior	-	0.4365	43.65%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6641	66.41%
P-glycoprotein inhibitior	-	0.9708	97.08%
P-glycoprotein substrate	-	0.9605	96.05%
CYP3A4 substrate	-	0.6852	68.52%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.9290	92.90%
CYP2C9 inhibition	-	0.9258	92.58%
CYP2C19 inhibition	-	0.9598	95.98%
CYP2D6 inhibition	-	0.9555	95.55%
CYP1A2 inhibition	+	0.8693	86.93%
CYP2C8 inhibition	-	0.9379	93.79%
CYP inhibitory promiscuity	-	0.9576	95.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6635	66.35%
Carcinogenicity (trinary)	Non-required	0.7236	72.36%
Eye corrosion	+	0.9660	96.60%
Eye irritation	+	0.9739	97.39%
Skin irritation	+	0.8617	86.17%
Skin corrosion	+	0.5967	59.67%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4170	41.70%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.7551	75.51%
skin sensitisation	+	0.8269	82.69%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.8434	84.34%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7424	74.24%
Acute Oral Toxicity (c)	IV	0.7964	79.64%
Estrogen receptor binding	-	0.6699	66.99%
Androgen receptor binding	-	0.8282	82.82%
Thyroid receptor binding	+	0.5720	57.20%
Glucocorticoid receptor binding	-	0.5889	58.89%
Aromatase binding	-	0.7757	77.57%
PPAR gamma	+	0.8492	84.92%
Honey bee toxicity	-	0.9960	99.60%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	+	0.8100	81.00%
Fish aquatic toxicity	+	0.9573	95.73%

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	97.47%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.94%	92.08%
CHEMBL1781	P11387	DNA topoisomerase I	92.29%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	91.76%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	91.66%	90.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.90%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.78%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	82.43%	96.00%

Plants that contains it

• Lindera umbellata

Cross-Links

• PubChem: 44135552
• LOTUS: LTS0133499
• wikiData: Q104970522