ethyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate

Details

• Internal ID: e298fd6f-492d-4ce1-8100-eba1cf95bfbb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: ethyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate
• SMILES (Canonical): CCOC(=O)CCCCCCCCCCCCC1CCC=C1
• SMILES (Isomeric): CCOC(=O)CCCCCCCCCCCC[C@@H]1CCC=C1
• InChI: InChI=1S/C20H36O2/c1-2-22-20(21)18-12-10-8-6-4-3-5-7-9-11-15-19-16-13-14-17-19/h13,16,19H,2-12,14-15,17-18H2,1H3/t19-/m0/s1
• InChI Key: FDGHZUQYDACRTA-IBGZPJMESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₂
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.271530387 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 6.20
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

• ethyl 13-[(1R)-cyclopent-2-en-1-yl]tridecanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6309	63.09%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Plasma membrane	0.5527	55.27%
OATP2B1 inhibitior	-	0.8507	85.07%
OATP1B1 inhibitior	+	0.9414	94.14%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7940	79.40%
P-glycoprotein inhibitior	-	0.8008	80.08%
P-glycoprotein substrate	-	0.9065	90.65%
CYP3A4 substrate	+	0.5436	54.36%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8782	87.82%
CYP3A4 inhibition	-	0.9581	95.81%
CYP2C9 inhibition	-	0.9045	90.45%
CYP2C19 inhibition	-	0.8903	89.03%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8088	80.88%
CYP inhibitory promiscuity	-	0.6645	66.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7100	71.00%
Carcinogenicity (trinary)	Non-required	0.5906	59.06%
Eye corrosion	+	0.9149	91.49%
Eye irritation	+	0.8054	80.54%
Skin irritation	-	0.5361	53.61%
Skin corrosion	-	0.9910	99.10%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8086	80.86%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6356	63.56%
skin sensitisation	+	0.7443	74.43%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.6555	65.55%
Acute Oral Toxicity (c)	III	0.8637	86.37%
Estrogen receptor binding	-	0.6684	66.84%
Androgen receptor binding	-	0.9177	91.77%
Thyroid receptor binding	+	0.5870	58.70%
Glucocorticoid receptor binding	-	0.4665	46.65%
Aromatase binding	-	0.7540	75.40%
PPAR gamma	-	0.5488	54.88%
Honey bee toxicity	-	0.9509	95.09%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6170	61.70%
Fish aquatic toxicity	+	0.9210	92.10%

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	97.77%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.92%	83.82%
CHEMBL230	P35354	Cyclooxygenase-2	95.09%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.75%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	91.64%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.43%	97.09%
CHEMBL2581	P07339	Cathepsin D	83.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.87%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.06%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.92%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.57%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.51%	97.21%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	80.33%	85.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 40467981
• LOTUS: LTS0226885
• wikiData: Q104993568