[3,4,5-Triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate

Details

• Internal ID: b26d4e62-e0c4-490b-b8c2-79a1b0dd773b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate
• InChI: InChI=1S/C20H24O12/c1-9-16(14(25)6-7-26-9)32-20-19(30-13(5)24)18(29-12(4)23)17(28-11(3)22)15(31-20)8-27-10(2)21/h6-7,15,17-20H,8H2,1-5H3
• InChI Key: WDRJBSQMNJKJGH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₁₂
• Molecular Weight: 456.40 g/mol
• Exact Mass: 456.12677620 g/mol
• Topological Polar Surface Area (TPSA): 150.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.41
• H-Bond Acceptor: 12
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9565	95.65%
Caco-2	-	0.5406	54.06%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8275	82.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8996	89.96%
OATP1B3 inhibitior	+	0.8021	80.21%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6961	69.61%
P-glycoprotein inhibitior	+	0.7694	76.94%
P-glycoprotein substrate	-	0.9554	95.54%
CYP3A4 substrate	+	0.5984	59.84%
CYP2C9 substrate	-	0.5983	59.83%
CYP2D6 substrate	-	0.8968	89.68%
CYP3A4 inhibition	-	0.8131	81.31%
CYP2C9 inhibition	-	0.8923	89.23%
CYP2C19 inhibition	-	0.7877	78.77%
CYP2D6 inhibition	-	0.9174	91.74%
CYP1A2 inhibition	-	0.5724	57.24%
CYP2C8 inhibition	-	0.7191	71.91%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6838	68.38%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.8237	82.37%
Skin irritation	-	0.8510	85.10%
Skin corrosion	-	0.9747	97.47%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6855	68.55%
Micronuclear	-	0.5775	57.75%
Hepatotoxicity	-	0.5198	51.98%
skin sensitisation	-	0.8235	82.35%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6167	61.67%
Acute Oral Toxicity (c)	III	0.7761	77.61%
Estrogen receptor binding	+	0.6947	69.47%
Androgen receptor binding	-	0.5914	59.14%
Thyroid receptor binding	-	0.5300	53.00%
Glucocorticoid receptor binding	+	0.6671	66.71%
Aromatase binding	-	0.5538	55.38%
PPAR gamma	+	0.6846	68.46%
Honey bee toxicity	-	0.8961	89.61%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9254	92.54%

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	93.44%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	93.20%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.77%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.98%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.00%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.14%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.08%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.00%	90.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.36%	94.80%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.34%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.26%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.62%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.88%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.55%	93.65%
CHEMBL2581	P07339	Cathepsin D	80.37%	98.95%

Plants that contains it

• Petrorhagia prolifera

Cross-Links

• PubChem: 14774604
• LOTUS: LTS0032391
• wikiData: Q105302606