2-Decanoyl-5-ethyl-6-methoxy-3-methylpyran-4-one

Details

• Internal ID: 92af05b1-5e8f-43f4-bc7e-07823196c4b4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 2-decanoyl-5-ethyl-6-methoxy-3-methylpyran-4-one
• SMILES (Canonical): CCCCCCCCCC(=O)C1=C(C(=O)C(=C(O1)OC)CC)C
• SMILES (Isomeric): CCCCCCCCCC(=O)C1=C(C(=O)C(=C(O1)OC)CC)C
• InChI: InChI=1S/C19H30O4/c1-5-7-8-9-10-11-12-13-16(20)18-14(3)17(21)15(6-2)19(22-4)23-18/h5-13H2,1-4H3
• InChI Key: JPVNXNFTWBLECU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.21440943 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.84
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9667	96.67%
Caco-2	+	0.7959	79.59%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8049	80.49%
OATP2B1 inhibitior	-	0.8497	84.97%
OATP1B1 inhibitior	+	0.8310	83.10%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5607	56.07%
P-glycoprotein inhibitior	-	0.5278	52.78%
P-glycoprotein substrate	-	0.7580	75.80%
CYP3A4 substrate	+	0.5102	51.02%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8079	80.79%
CYP3A4 inhibition	-	0.8349	83.49%
CYP2C9 inhibition	-	0.9339	93.39%
CYP2C19 inhibition	+	0.7664	76.64%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.7625	76.25%
CYP inhibitory promiscuity	-	0.8535	85.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7149	71.49%
Eye corrosion	-	0.9739	97.39%
Eye irritation	+	0.6381	63.81%
Skin irritation	-	0.8459	84.59%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6753	67.53%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5141	51.41%
skin sensitisation	-	0.8849	88.49%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5148	51.48%
Acute Oral Toxicity (c)	III	0.6546	65.46%
Estrogen receptor binding	-	0.5611	56.11%
Androgen receptor binding	+	0.5709	57.09%
Thyroid receptor binding	-	0.5332	53.32%
Glucocorticoid receptor binding	-	0.5699	56.99%
Aromatase binding	-	0.5898	58.98%
PPAR gamma	+	0.6387	63.87%
Honey bee toxicity	-	0.9616	96.16%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7873	78.73%
Fish aquatic toxicity	+	0.9794	97.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.86%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.10%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.24%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.49%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.24%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.61%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.27%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.15%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.55%	95.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.99%	85.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.85%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.73%	91.81%

Plants that contains it

• Podolepis rugata

Cross-Links

• PubChem: 14539936
• LOTUS: LTS0213251
• wikiData: Q105133340