Daldiniapyrone

Details

• Internal ID: 2b8d75fc-ec72-4b0f-9caf-2d789f154984
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: methyl 4-methoxy-6-oxo-2-pentylpyran-3-carboxylate
• InChI: InChI=1S/C13H18O5/c1-4-5-6-7-9-12(13(15)17-3)10(16-2)8-11(14)18-9/h8H,4-7H2,1-3H3
• InChI Key: YJADFPIZQHEYNC-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₅
• Molecular Weight: 254.28 g/mol
• Exact Mass: 254.11542367 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• SCHEMBL21776644

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9758	97.58%
Caco-2	+	0.9314	93.14%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8125	81.25%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.8641	86.41%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9045	90.45%
P-glycoprotein inhibitior	-	0.8363	83.63%
P-glycoprotein substrate	-	0.5509	55.09%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5890	58.90%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.8181	81.81%
CYP2C9 inhibition	-	0.8473	84.73%
CYP2C19 inhibition	+	0.5815	58.15%
CYP2D6 inhibition	-	0.9094	90.94%
CYP1A2 inhibition	-	0.5322	53.22%
CYP2C8 inhibition	+	0.6432	64.32%
CYP inhibitory promiscuity	-	0.7923	79.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7183	71.83%
Eye corrosion	-	0.9691	96.91%
Eye irritation	+	0.6875	68.75%
Skin irritation	-	0.8450	84.50%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3634	36.34%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5126	51.26%
skin sensitisation	-	0.8874	88.74%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.5685	56.85%
Acute Oral Toxicity (c)	III	0.6845	68.45%
Estrogen receptor binding	-	0.7251	72.51%
Androgen receptor binding	+	0.6514	65.14%
Thyroid receptor binding	-	0.7481	74.81%
Glucocorticoid receptor binding	-	0.5774	57.74%
Aromatase binding	-	0.5499	54.99%
PPAR gamma	+	0.6831	68.31%
Honey bee toxicity	-	0.9788	97.88%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.5520	55.20%
Fish aquatic toxicity	+	0.9710	97.10%

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	95.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.64%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.29%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.38%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.32%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.40%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.29%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	86.05%	89.63%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.01%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.45%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.65%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	83.55%	98.59%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.35%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.35%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10912069
• LOTUS: LTS0205249
• wikiData: Q77489973