[4,7,9-Triacetyloxy-6-(3,5-diacetyloxy-4-iodophenoxy)dibenzo-p-dioxin-2-yl] acetate

Details

• Internal ID: 0adafe01-e35f-4dc1-a3b9-417f4be099dd
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [4,7,9-triacetyloxy-6-(3,5-diacetyloxy-4-iodophenoxy)dibenzo-p-dioxin-2-yl] acetate
• InChI: InChI=1S/C30H23IO15/c1-12(32)38-18-9-22(41-15(4)35)27-23(10-18)45-29-25(43-17(6)37)11-24(42-16(5)36)28(30(29)46-27)44-19-7-20(39-13(2)33)26(31)21(8-19)40-14(3)34/h7-11H,1-6H3
• InChI Key: ROUQFPCPSINIFF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₃IO₁₅
• Molecular Weight: 750.40 g/mol
• Exact Mass: 750.00817 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 5.53
• 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	+	0.9489	94.89%
Caco-2	-	0.7016	70.16%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.5762	57.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8639	86.39%
OATP1B3 inhibitior	+	0.9610	96.10%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9628	96.28%
P-glycoprotein inhibitior	+	0.8620	86.20%
P-glycoprotein substrate	-	0.8971	89.71%
CYP3A4 substrate	+	0.5172	51.72%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8331	83.31%
CYP3A4 inhibition	-	0.8023	80.23%
CYP2C9 inhibition	-	0.6818	68.18%
CYP2C19 inhibition	-	0.7335	73.35%
CYP2D6 inhibition	-	0.9581	95.81%
CYP1A2 inhibition	+	0.7518	75.18%
CYP2C8 inhibition	+	0.5872	58.72%
CYP inhibitory promiscuity	-	0.6036	60.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9257	92.57%
Carcinogenicity (trinary)	Danger	0.4840	48.40%
Eye corrosion	-	0.9747	97.47%
Eye irritation	-	0.8322	83.22%
Skin irritation	-	0.7677	76.77%
Skin corrosion	-	0.9674	96.74%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7649	76.49%
Micronuclear	+	0.7074	70.74%
Hepatotoxicity	+	0.5200	52.00%
skin sensitisation	-	0.8680	86.80%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.8016	80.16%
Acute Oral Toxicity (c)	III	0.5264	52.64%
Estrogen receptor binding	+	0.8413	84.13%
Androgen receptor binding	+	0.6036	60.36%
Thyroid receptor binding	+	0.5824	58.24%
Glucocorticoid receptor binding	+	0.8047	80.47%
Aromatase binding	+	0.5561	55.61%
PPAR gamma	+	0.6032	60.32%
Honey bee toxicity	-	0.6091	60.91%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5404	54.04%
Fish aquatic toxicity	+	0.9919	99.19%

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	94.67%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.75%	94.80%
CHEMBL4040	P28482	MAP kinase ERK2	91.28%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.59%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.90%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.66%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.16%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	86.12%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.52%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.10%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.51%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23426720
• LOTUS: LTS0174029
• wikiData: Q105242474