Setosphapyrone D

Details

• Internal ID: 5c475e1f-a1ab-4d13-8a85-e57690ce5db3
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: methyl 4-(4-methoxy-2-methyl-6-oxopyran-3-yl)butanoate
• InChI: InChI=1S/C12H16O5/c1-8-9(5-4-6-11(13)16-3)10(15-2)7-12(14)17-8/h7H,4-6H2,1-3H3
• InChI Key: NKTLEOWEOOHFNG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• CHEMBL4215308

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9564	95.64%
Caco-2	+	0.9098	90.98%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8397	83.97%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8950	89.50%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8707	87.07%
P-glycoprotein inhibitior	-	0.9095	90.95%
P-glycoprotein substrate	-	0.8181	81.81%
CYP3A4 substrate	-	0.5338	53.38%
CYP2C9 substrate	+	0.6054	60.54%
CYP2D6 substrate	-	0.8735	87.35%
CYP3A4 inhibition	-	0.9169	91.69%
CYP2C9 inhibition	-	0.9005	90.05%
CYP2C19 inhibition	-	0.6510	65.10%
CYP2D6 inhibition	-	0.9205	92.05%
CYP1A2 inhibition	-	0.5817	58.17%
CYP2C8 inhibition	-	0.6615	66.15%
CYP inhibitory promiscuity	-	0.8150	81.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.7540	75.40%
Eye corrosion	-	0.9403	94.03%
Eye irritation	+	0.7277	72.77%
Skin irritation	-	0.8052	80.52%
Skin corrosion	-	0.9552	95.52%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3884	38.84%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5087	50.87%
skin sensitisation	-	0.9241	92.41%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.7501	75.01%
Acute Oral Toxicity (c)	III	0.7072	70.72%
Estrogen receptor binding	-	0.7361	73.61%
Androgen receptor binding	-	0.5848	58.48%
Thyroid receptor binding	-	0.8173	81.73%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6264	62.64%
PPAR gamma	-	0.5104	51.04%
Honey bee toxicity	-	0.9463	94.63%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.7929	79.29%

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	97.06%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.63%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.20%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.16%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.24%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.20%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.59%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	87.34%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.10%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.67%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.62%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.32%	94.45%
CHEMBL2535	P11166	Glucose transporter	82.82%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.36%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.04%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590085
• LOTUS: LTS0171042
• wikiData: Q104172602