Scopupyrone

Details

• Internal ID: 04908e91-3cc9-4e79-8b37-44ee726bf383
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(2R)-4-hydroxypentan-2-yl]-4-methoxy-3-methylpyran-2-one
• InChI: InChI=1S/C12H18O4/c1-7(5-8(2)13)10-6-11(15-4)9(3)12(14)16-10/h6-8,13H,5H2,1-4H3/t7-,8?/m1/s1
• InChI Key: LKMONPXQUNHKRY-GVHYBUMESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9541	95.41%
Caco-2	+	0.8042	80.42%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7924	79.24%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9252	92.52%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7703	77.03%
P-glycoprotein inhibitior	-	0.9009	90.09%
P-glycoprotein substrate	-	0.8968	89.68%
CYP3A4 substrate	-	0.6023	60.23%
CYP2C9 substrate	+	0.6077	60.77%
CYP2D6 substrate	-	0.8363	83.63%
CYP3A4 inhibition	-	0.9585	95.85%
CYP2C9 inhibition	-	0.9758	97.58%
CYP2C19 inhibition	-	0.8984	89.84%
CYP2D6 inhibition	-	0.8958	89.58%
CYP1A2 inhibition	-	0.8579	85.79%
CYP2C8 inhibition	-	0.9100	91.00%
CYP inhibitory promiscuity	-	0.9221	92.21%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.8339	83.39%
Carcinogenicity (trinary)	Non-required	0.6975	69.75%
Eye corrosion	-	0.9303	93.03%
Eye irritation	-	0.8609	86.09%
Skin irritation	-	0.7335	73.35%
Skin corrosion	-	0.9765	97.65%
Ames mutagenesis	-	0.7144	71.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.6025	60.25%
Micronuclear	-	0.5482	54.82%
Hepatotoxicity	-	0.5573	55.73%
skin sensitisation	-	0.8417	84.17%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.7921	79.21%
Acute Oral Toxicity (c)	III	0.4830	48.30%
Estrogen receptor binding	-	0.8425	84.25%
Androgen receptor binding	-	0.6349	63.49%
Thyroid receptor binding	-	0.5274	52.74%
Glucocorticoid receptor binding	-	0.7569	75.69%
Aromatase binding	-	0.7693	76.93%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9269	92.69%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.6625	66.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.18%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.99%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.59%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.48%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.22%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	85.14%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.11%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.30%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.49%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.71%	86.33%
CHEMBL2535	P11166	Glucose transporter	80.60%	98.75%
CHEMBL4208	P20618	Proteasome component C5	80.31%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132526852
• LOTUS: LTS0042817
• wikiData: Q77562354