[3-Acetyloxy-5-(2,4,7,9-tetraacetyloxydibenzo-p-dioxin-1-yl)oxyphenyl] acetate

Details

• Internal ID: 6c08d228-2a03-4621-8d36-f692e1dbad1d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [3-acetyloxy-5-(2,4,7,9-tetraacetyloxydibenzo-p-dioxin-1-yl)oxyphenyl] acetate
• InChI: InChI=1S/C30H24O15/c1-13(31)37-19-7-20(38-14(2)32)9-21(8-19)43-28-25(41-17(5)35)12-26(42-18(6)36)29-30(28)45-27-23(40-16(4)34)10-22(39-15(3)33)11-24(27)44-29/h7-12H,1-6H3
• InChI Key: AADZLWJXMBAKKE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₄O₁₅
• Molecular Weight: 624.50 g/mol
• Exact Mass: 624.11152005 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 4.93
• H-Bond Acceptor: 15
• 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	+	0.9644	96.44%
Caco-2	-	0.6546	65.46%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6289	62.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8935	89.35%
OATP1B3 inhibitior	+	0.9650	96.50%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9426	94.26%
P-glycoprotein inhibitior	+	0.8969	89.69%
P-glycoprotein substrate	-	0.9178	91.78%
CYP3A4 substrate	-	0.5191	51.91%
CYP2C9 substrate	-	0.7970	79.70%
CYP2D6 substrate	-	0.8310	83.10%
CYP3A4 inhibition	-	0.8428	84.28%
CYP2C9 inhibition	-	0.9694	96.94%
CYP2C19 inhibition	-	0.9073	90.73%
CYP2D6 inhibition	-	0.9746	97.46%
CYP1A2 inhibition	+	0.8108	81.08%
CYP2C8 inhibition	-	0.5644	56.44%
CYP inhibitory promiscuity	-	0.6778	67.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5457	54.57%
Eye corrosion	-	0.9776	97.76%
Eye irritation	-	0.7966	79.66%
Skin irritation	-	0.7544	75.44%
Skin corrosion	-	0.9766	97.66%
Ames mutagenesis	-	0.5154	51.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8164	81.64%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5585	55.85%
skin sensitisation	-	0.8974	89.74%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7423	74.23%
Acute Oral Toxicity (c)	III	0.4396	43.96%
Estrogen receptor binding	+	0.8697	86.97%
Androgen receptor binding	+	0.6175	61.75%
Thyroid receptor binding	+	0.5919	59.19%
Glucocorticoid receptor binding	+	0.8362	83.62%
Aromatase binding	+	0.5442	54.42%
PPAR gamma	+	0.6036	60.36%
Honey bee toxicity	-	0.6371	63.71%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6004	60.04%
Fish aquatic toxicity	+	0.9745	97.45%

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	94.01%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.98%	83.82%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.11%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.60%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.90%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.44%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.99%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.86%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.84%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.10%	86.33%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.85%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14309064
• LOTUS: LTS0180076
• wikiData: Q104907856