4-methoxy-5-methyl-6-[(2E,4E)-4-methylhepta-2,4-dien-2-yl]pyran-2-one

Details

• Internal ID: 917fc2c1-2d33-4a95-b0e8-6733853378e0
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-5-methyl-6-[(2E,4E)-4-methylhepta-2,4-dien-2-yl]pyran-2-one
• InChI: InChI=1S/C15H20O3/c1-6-7-10(2)8-11(3)15-12(4)13(17-5)9-14(16)18-15/h7-9H,6H2,1-5H3/b10-7+,11-8+
• InChI Key: NJJGGWCOUXPRPO-AMMQDNIMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.8308	83.08%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7721	77.21%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9068	90.68%
OATP1B3 inhibitior	+	0.9699	96.99%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.7452	74.52%
P-glycoprotein inhibitior	-	0.6340	63.40%
P-glycoprotein substrate	-	0.8148	81.48%
CYP3A4 substrate	-	0.5456	54.56%
CYP2C9 substrate	-	0.6273	62.73%
CYP2D6 substrate	-	0.8337	83.37%
CYP3A4 inhibition	-	0.9210	92.10%
CYP2C9 inhibition	-	0.8540	85.40%
CYP2C19 inhibition	+	0.8026	80.26%
CYP2D6 inhibition	-	0.9298	92.98%
CYP1A2 inhibition	+	0.6870	68.70%
CYP2C8 inhibition	-	0.7742	77.42%
CYP inhibitory promiscuity	+	0.8361	83.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8431	84.31%
Carcinogenicity (trinary)	Non-required	0.6705	67.05%
Eye corrosion	-	0.9232	92.32%
Eye irritation	-	0.7030	70.30%
Skin irritation	-	0.6090	60.90%
Skin corrosion	-	0.9777	97.77%
Ames mutagenesis	-	0.6270	62.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6604	66.04%
Micronuclear	-	0.6441	64.41%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7194	71.94%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7499	74.99%
Acute Oral Toxicity (c)	III	0.7261	72.61%
Estrogen receptor binding	+	0.7443	74.43%
Androgen receptor binding	+	0.5934	59.34%
Thyroid receptor binding	+	0.5163	51.63%
Glucocorticoid receptor binding	+	0.6924	69.24%
Aromatase binding	+	0.8110	81.10%
PPAR gamma	+	0.6468	64.68%
Honey bee toxicity	-	0.8772	87.72%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9716	97.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1937	Q92769	Histone deacetylase 2	93.43%	94.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.28%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.24%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.98%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.57%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.09%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	87.86%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.25%	96.09%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.42%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.76%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14844706
• LOTUS: LTS0087816
• wikiData: Q105180165