[3-Acetyloxy-5-(2-acetyloxy-8-oxotridecyl)phenyl] acetate

Details

• Internal ID: f26d113d-9d14-405e-9b9a-7c0b07fdd230
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [3-acetyloxy-5-(2-acetyloxy-8-oxotridecyl)phenyl] acetate
• InChI: InChI=1S/C25H36O7/c1-5-6-8-11-22(29)12-9-7-10-13-23(30-18(2)26)14-21-15-24(31-19(3)27)17-25(16-21)32-20(4)28/h15-17,23H,5-14H2,1-4H3
• InChI Key: MWQBENNIDFGBGO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₇
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.24610348 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 5.11
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9955	99.55%
Caco-2	-	0.5520	55.20%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8245	82.45%
OATP2B1 inhibitior	-	0.8593	85.93%
OATP1B1 inhibitior	+	0.8953	89.53%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8878	88.78%
P-glycoprotein inhibitior	+	0.8045	80.45%
P-glycoprotein substrate	-	0.6184	61.84%
CYP3A4 substrate	+	0.5361	53.61%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8286	82.86%
CYP3A4 inhibition	-	0.6230	62.30%
CYP2C9 inhibition	-	0.7689	76.89%
CYP2C19 inhibition	+	0.5134	51.34%
CYP2D6 inhibition	-	0.8909	89.09%
CYP1A2 inhibition	-	0.6516	65.16%
CYP2C8 inhibition	-	0.6245	62.45%
CYP inhibitory promiscuity	-	0.8365	83.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7534	75.34%
Carcinogenicity (trinary)	Non-required	0.6535	65.35%
Eye corrosion	-	0.9350	93.50%
Eye irritation	-	0.8818	88.18%
Skin irritation	-	0.8843	88.43%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7864	78.64%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5093	50.93%
skin sensitisation	-	0.9376	93.76%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.5386	53.86%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.6622	66.22%
Acute Oral Toxicity (c)	III	0.7502	75.02%
Estrogen receptor binding	+	0.6488	64.88%
Androgen receptor binding	-	0.5183	51.83%
Thyroid receptor binding	-	0.6226	62.26%
Glucocorticoid receptor binding	+	0.7625	76.25%
Aromatase binding	-	0.5076	50.76%
PPAR gamma	+	0.5724	57.24%
Honey bee toxicity	-	0.8130	81.30%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.8518	85.18%
Fish aquatic toxicity	+	0.9965	99.65%

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	98.53%	99.17%
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.01%	95.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.67%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.89%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.69%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.21%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.58%	97.29%
CHEMBL240	Q12809	HERG	86.92%	89.76%
CHEMBL230	P35354	Cyclooxygenase-2	86.78%	89.63%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.51%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.06%	96.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.66%	92.68%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.00%	100.00%

Plants that contains it

• Ononis natrix

Cross-Links

• PubChem: 10813368
• LOTUS: LTS0254032
• wikiData: Q105173727