[3-Acetyloxy-5-(2,4,7,8,9-pentaacetyloxydibenzo-p-dioxin-1-yl)oxyphenyl] acetate

Details

• Internal ID: 8ccd969d-6a0f-4536-973f-be8e64e12991
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [3-acetyloxy-5-(2,4,7,8,9-pentaacetyloxydibenzo-p-dioxin-1-yl)oxyphenyl] acetate
• SMILES (Canonical): CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C3=C2OC4=C(C(=C(C=C4O3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1=CC(=CC(=C1)OC2=C(C=C(C3=C2OC4=C(C(=C(C=C4O3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H26O17/c1-13(33)40-20-8-21(41-14(2)34)10-22(9-20)47-28-24(43-16(4)36)11-25(44-17(5)37)29-32(28)49-30-26(48-29)12-23(42-15(3)35)27(45-18(6)38)31(30)46-19(7)39/h8-12H,1-7H3
• InChI Key: OVAVGVITCOXHIR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₂₆O₁₇
• Molecular Weight: 682.50 g/mol
• Exact Mass: 682.11699936 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 4.85
• H-Bond Acceptor: 17
• H-Bond Donor: 0
• Rotatable Bonds: 9

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	-	0.7320	73.20%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6289	62.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8819	88.19%
OATP1B3 inhibitior	+	0.9650	96.50%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9527	95.27%
P-glycoprotein inhibitior	+	0.8917	89.17%
P-glycoprotein substrate	-	0.8806	88.06%
CYP3A4 substrate	-	0.5239	52.39%
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	+	0.4773	47.73%
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	-	0.8347	83.47%
Skin irritation	-	0.7544	75.44%
Skin corrosion	-	0.9766	97.66%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8543	85.43%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5410	54.10%
skin sensitisation	-	0.8974	89.74%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5792	57.92%
Acute Oral Toxicity (c)	III	0.4396	43.96%
Estrogen receptor binding	+	0.8232	82.32%
Androgen receptor binding	+	0.6269	62.69%
Thyroid receptor binding	+	0.5749	57.49%
Glucocorticoid receptor binding	+	0.8166	81.66%
Aromatase binding	+	0.5234	52.34%
PPAR gamma	+	0.6702	67.02%
Honey bee toxicity	-	0.6094	60.94%
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
CHEMBL4040	P28482	MAP kinase ERK2	97.46%	83.82%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.52%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.43%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.92%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.38%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.14%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.30%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.11%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.62%	94.45%
CHEMBL4208	P20618	Proteasome component C5	84.52%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.90%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23426711
• LOTUS: LTS0027316
• wikiData: Q105200571