2-Decyl-5-ethyl-6-methoxy-3-methyl-4H-pyran-4-one

Details

• Internal ID: c59ecfcf-2af1-443b-a41e-c34deab51a9b
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2-decyl-5-ethyl-6-methoxy-3-methylpyran-4-one
• SMILES (Canonical): CCCCCCCCCCC1=C(C(=O)C(=C(O1)OC)CC)C
• SMILES (Isomeric): CCCCCCCCCCC1=C(C(=O)C(=C(O1)OC)CC)C
• InChI: InChI=1S/C19H32O3/c1-5-7-8-9-10-11-12-13-14-17-15(3)18(20)16(6-2)19(21-4)22-17/h5-14H2,1-4H3
• InChI Key: RWYXKEHTWYHXNK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₃
• Molecular Weight: 308.50 g/mol
• Exact Mass: 308.23514488 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.20
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• 2-Decyl-5-ethyl-6-methoxy-3-methyl-4H-pyran-4-one
• DTXSID60561440

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8005	80.05%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7189	71.89%
OATP2B1 inhibitior	-	0.8481	84.81%
OATP1B1 inhibitior	+	0.8736	87.36%
OATP1B3 inhibitior	+	0.9580	95.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.6804	68.04%
P-glycoprotein inhibitior	-	0.5638	56.38%
P-glycoprotein substrate	-	0.7656	76.56%
CYP3A4 substrate	+	0.5113	51.13%
CYP2C9 substrate	-	0.8101	81.01%
CYP2D6 substrate	-	0.8043	80.43%
CYP3A4 inhibition	-	0.9011	90.11%
CYP2C9 inhibition	-	0.8564	85.64%
CYP2C19 inhibition	+	0.6464	64.64%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	-	0.5296	52.96%
CYP2C8 inhibition	-	0.7183	71.83%
CYP inhibitory promiscuity	-	0.7324	73.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7106	71.06%
Eye corrosion	-	0.9553	95.53%
Eye irritation	+	0.6858	68.58%
Skin irritation	-	0.8077	80.77%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6776	67.76%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.6393	63.93%
skin sensitisation	-	0.7944	79.44%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.4730	47.30%
Acute Oral Toxicity (c)	III	0.6361	63.61%
Estrogen receptor binding	-	0.4899	48.99%
Androgen receptor binding	+	0.7225	72.25%
Thyroid receptor binding	+	0.5783	57.83%
Glucocorticoid receptor binding	-	0.6145	61.45%
Aromatase binding	-	0.6060	60.60%
PPAR gamma	+	0.7216	72.16%
Honey bee toxicity	-	0.9440	94.40%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7420	74.20%
Fish aquatic toxicity	+	0.9728	97.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.48%	89.63%
CHEMBL240	Q12809	HERG	95.90%	89.76%
CHEMBL2581	P07339	Cathepsin D	94.78%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.76%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.72%	85.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.78%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	86.71%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.46%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.87%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.34%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.80%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.29%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.18%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.41%	94.45%
CHEMBL1871	P10275	Androgen Receptor	81.05%	96.43%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.75%	90.24%

Plants that contains it

• Podolepis rugata

Cross-Links

• PubChem: 14539934
• LOTUS: LTS0259231
• wikiData: Q82445256