2-Decanoyl-6-methoxy-3,5-dimethylpyran-4-one

Details

• Internal ID: 974194cd-5f6b-4872-b494-a900d58781bb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 2-decanoyl-6-methoxy-3,5-dimethylpyran-4-one
• SMILES (Canonical): CCCCCCCCCC(=O)C1=C(C(=O)C(=C(O1)OC)C)C
• SMILES (Isomeric): CCCCCCCCCC(=O)C1=C(C(=O)C(=C(O1)OC)C)C
• InChI: InChI=1S/C18H28O4/c1-5-6-7-8-9-10-11-12-15(19)17-13(2)16(20)14(3)18(21-4)22-17/h5-12H2,1-4H3
• InChI Key: MMWGFZKHUDDWHR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₄
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.19875937 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.59
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 10

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	+	0.7973	79.73%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8049	80.49%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.8763	87.63%
OATP1B3 inhibitior	+	0.9267	92.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5843	58.43%
P-glycoprotein inhibitior	-	0.5974	59.74%
P-glycoprotein substrate	-	0.8041	80.41%
CYP3A4 substrate	-	0.5156	51.56%
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	-	0.7944	79.44%
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	+	0.6918	69.18%
Skin irritation	-	0.8459	84.59%
Skin corrosion	-	0.9568	95.68%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7087	70.87%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.5109	51.09%
skin sensitisation	-	0.8849	88.49%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.6472	64.72%
Acute Oral Toxicity (c)	III	0.6546	65.46%
Estrogen receptor binding	+	0.5428	54.28%
Androgen receptor binding	-	0.5891	58.91%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5298	52.98%
Aromatase binding	-	0.5567	55.67%
PPAR gamma	+	0.5916	59.16%
Honey bee toxicity	-	0.9716	97.16%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7438	74.38%
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	96.34%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.83%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.94%	92.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.70%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.58%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.53%	85.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.10%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.33%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.76%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.00%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.77%	94.45%

Plants that contains it

• Podolepis rugata

Cross-Links

• PubChem: 14539932
• LOTUS: LTS0272924
• wikiData: Q105168149