[(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate

Details

• Internal ID: 8e12d56c-11bd-42d7-923c-9299a964f79d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(2S)-11-(3,5-diethyl-6-methoxy-4-oxopyran-2-yl)undecan-2-yl] acetate
• SMILES (Canonical): CCC1=C(OC(=C(C1=O)CC)OC)CCCCCCCCCC(C)OC(=O)C
• SMILES (Isomeric): CCC1=C(OC(=C(C1=O)CC)OC)CCCCCCCCC[C@H](C)OC(=O)C
• InChI: InChI=1S/C23H38O5/c1-6-19-21(28-23(26-5)20(7-2)22(19)25)16-14-12-10-8-9-11-13-15-17(3)27-18(4)24/h17H,6-16H2,1-5H3/t17-/m0/s1
• InChI Key: QRJSKZLUFINEEQ-KRWDZBQOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₈O₅
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.27192431 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.39
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9782	97.82%
Caco-2	+	0.6311	63.11%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8187	81.87%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6846	68.46%
P-glycoprotein inhibitior	+	0.6642	66.42%
P-glycoprotein substrate	-	0.5993	59.93%
CYP3A4 substrate	+	0.5793	57.93%
CYP2C9 substrate	-	0.6009	60.09%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.7948	79.48%
CYP2C9 inhibition	-	0.8952	89.52%
CYP2C19 inhibition	+	0.6962	69.62%
CYP2D6 inhibition	-	0.9219	92.19%
CYP1A2 inhibition	-	0.5482	54.82%
CYP2C8 inhibition	-	0.8369	83.69%
CYP inhibitory promiscuity	-	0.8265	82.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7452	74.52%
Eye corrosion	-	0.9727	97.27%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.8564	85.64%
Skin corrosion	-	0.9580	95.80%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6451	64.51%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9024	90.24%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.5278	52.78%
Acute Oral Toxicity (c)	III	0.6237	62.37%
Estrogen receptor binding	+	0.6253	62.53%
Androgen receptor binding	+	0.7020	70.20%
Thyroid receptor binding	+	0.5440	54.40%
Glucocorticoid receptor binding	+	0.5653	56.53%
Aromatase binding	+	0.5935	59.35%
PPAR gamma	+	0.6688	66.88%
Honey bee toxicity	-	0.8976	89.76%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5538	55.38%
Fish aquatic toxicity	+	0.9854	98.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.27%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.60%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.48%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.70%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.89%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.58%	97.21%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.12%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.92%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	81.28%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.12%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.59%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.56%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.18%	90.71%

Plants that contains it

• Podolepis hieracioides

Cross-Links

• PubChem: 162933652
• LOTUS: LTS0123547
• wikiData: Q105226443