Delitpyrone D

Details

• Internal ID: 175fb7f2-3a54-4843-8d2e-45ac813492db
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-6-methyl-5-(2-oxobutyl)pyran-2-one
• InChI: InChI=1S/C11H14O4/c1-4-8(12)5-9-7(2)15-11(13)6-10(9)14-3/h6H,4-5H2,1-3H3
• InChI Key: AHVILCCYCWMTDY-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 4-methoxy-6-methyl-5-(2-oxobutyl)pyran-2-one
• RefChem:131620
• CHEMBL4534449
• CHEBI:218265

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9797	97.97%
Caco-2	+	0.8636	86.36%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7530	75.30%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.9045	90.45%
OATP1B3 inhibitior	+	0.9549	95.49%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7913	79.13%
P-glycoprotein inhibitior	-	0.9513	95.13%
P-glycoprotein substrate	-	0.9134	91.34%
CYP3A4 substrate	-	0.6005	60.05%
CYP2C9 substrate	+	0.6201	62.01%
CYP2D6 substrate	-	0.8581	85.81%
CYP3A4 inhibition	-	0.9398	93.98%
CYP2C9 inhibition	-	0.8764	87.64%
CYP2C19 inhibition	-	0.5537	55.37%
CYP2D6 inhibition	-	0.9334	93.34%
CYP1A2 inhibition	-	0.5934	59.34%
CYP2C8 inhibition	-	0.6979	69.79%
CYP inhibitory promiscuity	-	0.7433	74.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8413	84.13%
Carcinogenicity (trinary)	Non-required	0.7107	71.07%
Eye corrosion	-	0.9373	93.73%
Eye irritation	+	0.8225	82.25%
Skin irritation	-	0.8441	84.41%
Skin corrosion	-	0.9650	96.50%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3698	36.98%
Micronuclear	-	0.6741	67.41%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8852	88.52%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	-	0.8252	82.52%
Acute Oral Toxicity (c)	III	0.6424	64.24%
Estrogen receptor binding	-	0.8098	80.98%
Androgen receptor binding	-	0.6420	64.20%
Thyroid receptor binding	-	0.8472	84.72%
Glucocorticoid receptor binding	-	0.8242	82.42%
Aromatase binding	-	0.8079	80.79%
PPAR gamma	-	0.6798	67.98%
Honey bee toxicity	-	0.9623	96.23%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9016	90.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.12%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.60%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.32%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.03%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.15%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.60%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.48%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.38%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.16%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.81%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.87%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.13%	96.00%
CHEMBL2535	P11166	Glucose transporter	80.47%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588657
• LOTUS: LTS0210075
• wikiData: Q103816131