[3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate

Details

• Internal ID: df1ecc91-fead-493a-a9b7-652bda8e741d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [3-acetyloxy-5-[(2R,8R)-2,8-diacetyloxytridecyl]phenyl] acetate
• InChI: InChI=1S/C27H40O8/c1-6-7-9-12-24(32-19(2)28)13-10-8-11-14-25(33-20(3)29)15-23-16-26(34-21(4)30)18-27(17-23)35-22(5)31/h16-18,24-25H,6-15H2,1-5H3/t24-,25-/m1/s1
• InChI Key: DKKVGBTWJVMWTR-JWQCQUIFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₈
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.27231823 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 5.47
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 16

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	-	0.6311	63.11%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.8245	82.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9051	90.51%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9199	91.99%
P-glycoprotein inhibitior	+	0.8507	85.07%
P-glycoprotein substrate	-	0.6903	69.03%
CYP3A4 substrate	+	0.5141	51.41%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	-	0.8350	83.50%
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	-	0.7342	73.42%
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	-	0.8884	88.84%
Skin irritation	-	0.8843	88.43%
Skin corrosion	-	0.9492	94.92%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6977	69.77%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5382	53.82%
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	+	0.7060	70.60%
Acute Oral Toxicity (c)	III	0.7502	75.02%
Estrogen receptor binding	+	0.7081	70.81%
Androgen receptor binding	+	0.5603	56.03%
Thyroid receptor binding	-	0.5352	53.52%
Glucocorticoid receptor binding	+	0.7258	72.58%
Aromatase binding	+	0.5715	57.15%
PPAR gamma	+	0.5749	57.49%
Honey bee toxicity	-	0.8536	85.36%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.8049	80.49%
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
CHEMBL2581	P07339	Cathepsin D	97.87%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.56%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.56%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.43%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	89.80%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.52%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.36%	97.29%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.05%	94.45%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.83%	92.68%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.09%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.75%	95.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.88%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.44%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.41%	100.00%

Plants that contains it

• Ononis natrix

Cross-Links

• PubChem: 162845507
• LOTUS: LTS0238507
• wikiData: Q104983426