(4,5-dimethoxy-7-methyl-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyran-3-yl)methyl acetate

Details

• Internal ID: 725cc169-a1d2-4e50-9c3f-aca06c26927d
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (4,5-dimethoxy-7-methyl-2-oxo-7,8-dihydro-5H-pyrano[4,3-b]pyran-3-yl)methyl acetate
• InChI: InChI=1S/C14H18O7/c1-7-5-10-11(14(18-4)20-7)12(17-3)9(13(16)21-10)6-19-8(2)15/h7,14H,5-6H2,1-4H3
• InChI Key: JWDVWAUYGXBPCU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₇
• Molecular Weight: 298.29 g/mol
• Exact Mass: 298.10525291 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 1.32
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9782	97.82%
Caco-2	+	0.7555	75.55%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6658	66.58%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.8625	86.25%
OATP1B3 inhibitior	+	0.9119	91.19%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6197	61.97%
P-glycoprotein inhibitior	-	0.7008	70.08%
P-glycoprotein substrate	-	0.8063	80.63%
CYP3A4 substrate	+	0.5413	54.13%
CYP2C9 substrate	+	0.6048	60.48%
CYP2D6 substrate	-	0.8732	87.32%
CYP3A4 inhibition	-	0.8526	85.26%
CYP2C9 inhibition	-	0.7630	76.30%
CYP2C19 inhibition	-	0.7245	72.45%
CYP2D6 inhibition	-	0.9223	92.23%
CYP1A2 inhibition	+	0.5858	58.58%
CYP2C8 inhibition	-	0.7897	78.97%
CYP inhibitory promiscuity	-	0.6590	65.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.6604	66.04%
Eye corrosion	-	0.9784	97.84%
Eye irritation	-	0.6780	67.80%
Skin irritation	-	0.8621	86.21%
Skin corrosion	-	0.9721	97.21%
Ames mutagenesis	+	0.5646	56.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6238	62.38%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8202	82.02%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.6587	65.87%
Acute Oral Toxicity (c)	III	0.6171	61.71%
Estrogen receptor binding	+	0.6134	61.34%
Androgen receptor binding	+	0.6097	60.97%
Thyroid receptor binding	-	0.5459	54.59%
Glucocorticoid receptor binding	+	0.6448	64.48%
Aromatase binding	-	0.6120	61.20%
PPAR gamma	+	0.7210	72.10%
Honey bee toxicity	-	0.8569	85.69%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9534	95.34%

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	96.25%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.37%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.77%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.28%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.62%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.03%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.99%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.42%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.60%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	84.37%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	83.49%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.13%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.77%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.98%	94.33%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.88%	96.39%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10402398
• LOTUS: LTS0014147
• wikiData: Q104169929