[3-Hydroxy-3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)propyl] acetate

Details

• Internal ID: 1bde6218-b838-4a90-8064-bd0be67d6984
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: [3-hydroxy-3-(4-methoxy-6-oxo-2,3-dihydropyran-2-yl)propyl] acetate
• InChI: InChI=1S/C11H16O6/c1-7(12)16-4-3-9(13)10-5-8(15-2)6-11(14)17-10/h6,9-10,13H,3-5H2,1-2H3
• InChI Key: LQQPRBZJTPLMFL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₆
• Molecular Weight: 244.24 g/mol
• Exact Mass: 244.09468823 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.15
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9334	93.34%
Caco-2	+	0.6532	65.32%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8875	88.75%
OATP2B1 inhibitior	-	0.8545	85.45%
OATP1B1 inhibitior	+	0.9151	91.51%
OATP1B3 inhibitior	+	0.9475	94.75%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.8474	84.74%
P-glycoprotein inhibitior	-	0.8929	89.29%
P-glycoprotein substrate	-	0.7627	76.27%
CYP3A4 substrate	+	0.5419	54.19%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8881	88.81%
CYP3A4 inhibition	-	0.9036	90.36%
CYP2C9 inhibition	-	0.9563	95.63%
CYP2C19 inhibition	-	0.8973	89.73%
CYP2D6 inhibition	-	0.9217	92.17%
CYP1A2 inhibition	-	0.8819	88.19%
CYP2C8 inhibition	-	0.9422	94.22%
CYP inhibitory promiscuity	-	0.9709	97.09%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9528	95.28%
Carcinogenicity (trinary)	Non-required	0.8013	80.13%
Eye corrosion	-	0.9670	96.70%
Eye irritation	-	0.6487	64.87%
Skin irritation	-	0.7509	75.09%
Skin corrosion	-	0.9672	96.72%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6172	61.72%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5713	57.13%
skin sensitisation	-	0.8872	88.72%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5305	53.05%
Acute Oral Toxicity (c)	III	0.4605	46.05%
Estrogen receptor binding	+	0.5697	56.97%
Androgen receptor binding	-	0.5186	51.86%
Thyroid receptor binding	-	0.6716	67.16%
Glucocorticoid receptor binding	+	0.5945	59.45%
Aromatase binding	-	0.7833	78.33%
PPAR gamma	-	0.6317	63.17%
Honey bee toxicity	-	0.8865	88.65%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.6814	68.14%

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	96.77%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.74%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.24%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.46%	97.25%
CHEMBL2581	P07339	Cathepsin D	89.40%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.81%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.45%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.25%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	81.23%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.10%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.98%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76526341
• LOTUS: LTS0004108
• wikiData: Q104171218