[2,3-Diacetyloxy-5-(2,4,6-triacetyloxy-3-chlorophenoxy)phenyl] acetate

Details

• Internal ID: e2ac2426-3c19-4cb3-acd0-86bd3d325fab
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [2,3-diacetyloxy-5-(2,4,6-triacetyloxy-3-chlorophenoxy)phenyl] acetate
• InChI: InChI=1S/C24H21ClO13/c1-10(26)32-17-9-20(35-13(4)29)23(24(21(17)25)37-15(6)31)38-16-7-18(33-11(2)27)22(36-14(5)30)19(8-16)34-12(3)28/h7-9H,1-6H3
• InChI Key: OJPKIXWSGSINIH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₁ClO₁₃
• Molecular Weight: 552.90 g/mol
• Exact Mass: 552.0670684 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.68
• H-Bond Acceptor: 13
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	-	0.6098	60.98%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8318	83.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9648	96.48%
P-glycoprotein inhibitior	+	0.8041	80.41%
P-glycoprotein substrate	-	0.9662	96.62%
CYP3A4 substrate	-	0.5218	52.18%
CYP2C9 substrate	-	0.6241	62.41%
CYP2D6 substrate	-	0.8677	86.77%
CYP3A4 inhibition	-	0.8539	85.39%
CYP2C9 inhibition	-	0.7082	70.82%
CYP2C19 inhibition	+	0.6580	65.80%
CYP2D6 inhibition	-	0.9434	94.34%
CYP1A2 inhibition	+	0.9102	91.02%
CYP2C8 inhibition	+	0.4610	46.10%
CYP inhibitory promiscuity	-	0.5083	50.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6426	64.26%
Carcinogenicity (trinary)	Non-required	0.4487	44.87%
Eye corrosion	-	0.9754	97.54%
Eye irritation	-	0.8404	84.04%
Skin irritation	-	0.7833	78.33%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8419	84.19%
Micronuclear	+	0.5881	58.81%
Hepatotoxicity	+	0.6960	69.60%
skin sensitisation	-	0.7791	77.91%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.7254	72.54%
Acute Oral Toxicity (c)	III	0.7869	78.69%
Estrogen receptor binding	+	0.8725	87.25%
Androgen receptor binding	+	0.6697	66.97%
Thyroid receptor binding	+	0.5956	59.56%
Glucocorticoid receptor binding	+	0.7670	76.70%
Aromatase binding	-	0.5154	51.54%
PPAR gamma	+	0.6867	68.67%
Honey bee toxicity	-	0.7577	75.77%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5333	53.33%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.61%	91.11%
CHEMBL4208	P20618	Proteasome component C5	86.57%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.50%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.53%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.44%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.16%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.05%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.22%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.42%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.34%	96.95%
CHEMBL2056	P21728	Dopamine D1 receptor	80.65%	91.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10578635
• LOTUS: LTS0102947
• wikiData: Q105193204