Ethyl 3-[6-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate

Details

• Internal ID: c4e121c3-8e0b-4f4f-900f-39a2820b8f01
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: ethyl 3-[6-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoate
• InChI: InChI=1S/C27H32O13/c1-6-33-23(32)8-7-18-11-19-9-10-34-20(19)12-21(18)39-27-26(38-17(5)31)25(37-16(4)30)24(36-15(3)29)22(40-27)13-35-14(2)28/h9-12,22,24-27H,6-8,13H2,1-5H3
• InChI Key: WRDUEDCDAVJOLF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₁₃
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.18429107 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 13
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9793	97.93%
Caco-2	-	0.7487	74.87%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8249	82.49%
OATP2B1 inhibitior	-	0.8499	84.99%
OATP1B1 inhibitior	+	0.8596	85.96%
OATP1B3 inhibitior	+	0.9154	91.54%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9872	98.72%
P-glycoprotein inhibitior	+	0.8883	88.83%
P-glycoprotein substrate	-	0.7537	75.37%
CYP3A4 substrate	+	0.6417	64.17%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8589	85.89%
CYP3A4 inhibition	-	0.8005	80.05%
CYP2C9 inhibition	-	0.6747	67.47%
CYP2C19 inhibition	+	0.8461	84.61%
CYP2D6 inhibition	-	0.9393	93.93%
CYP1A2 inhibition	+	0.6448	64.48%
CYP2C8 inhibition	+	0.5697	56.97%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6088	60.88%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.9166	91.66%
Skin irritation	-	0.8577	85.77%
Skin corrosion	-	0.9607	96.07%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8452	84.52%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5383	53.83%
skin sensitisation	-	0.8686	86.86%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7152	71.52%
Acute Oral Toxicity (c)	III	0.5791	57.91%
Estrogen receptor binding	+	0.7796	77.96%
Androgen receptor binding	-	0.5295	52.95%
Thyroid receptor binding	-	0.5389	53.89%
Glucocorticoid receptor binding	+	0.7856	78.56%
Aromatase binding	-	0.5357	53.57%
PPAR gamma	+	0.6659	66.59%
Honey bee toxicity	-	0.7823	78.23%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.9938	99.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.74%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.54%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	93.77%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.76%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.31%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.66%	94.80%
CHEMBL2581	P07339	Cathepsin D	89.57%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	88.10%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.99%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.47%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.28%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.00%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.00%	92.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.05%	89.62%
CHEMBL340	P08684	Cytochrome P450 3A4	80.18%	91.19%

Plants that contains it

• Cullen plicatum

Cross-Links

• PubChem: 163000689
• LOTUS: LTS0059613
• wikiData: Q105311181