4-Methoxy-3,5-dimethyl-6-[3-methyl-4-(4-nitrophenyl)buta-1,3-dienyl]pyran-2-one

Details

• Internal ID: 62a0f4ff-c1d7-4cf3-95f7-6cc0d7684294
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Nitrobenzenes
• IUPAC Name: 4-methoxy-3,5-dimethyl-6-[3-methyl-4-(4-nitrophenyl)buta-1,3-dienyl]pyran-2-one
• InChI: InChI=1S/C19H19NO5/c1-12(11-15-6-8-16(9-7-15)20(22)23)5-10-17-13(2)18(24-4)14(3)19(21)25-17/h5-11H,1-4H3
• InChI Key: ALSKMEGPUHHNOM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₉NO₅
• Molecular Weight: 341.40 g/mol
• Exact Mass: 341.12632271 g/mol
• Topological Polar Surface Area (TPSA): 81.40 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.29
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9591	95.91%
Caco-2	+	0.7582	75.82%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5413	54.13%
OATP2B1 inhibitior	-	0.7186	71.86%
OATP1B1 inhibitior	+	0.8967	89.67%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8264	82.64%
P-glycoprotein inhibitior	+	0.6533	65.33%
P-glycoprotein substrate	-	0.8721	87.21%
CYP3A4 substrate	+	0.6226	62.26%
CYP2C9 substrate	-	0.7954	79.54%
CYP2D6 substrate	-	0.8757	87.57%
CYP3A4 inhibition	-	0.5402	54.02%
CYP2C9 inhibition	-	0.5262	52.62%
CYP2C19 inhibition	+	0.6139	61.39%
CYP2D6 inhibition	-	0.9080	90.80%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.5982	59.82%
CYP inhibitory promiscuity	+	0.7432	74.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6028	60.28%
Carcinogenicity (trinary)	Non-required	0.4753	47.53%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.6718	67.18%
Skin irritation	-	0.8227	82.27%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	+	0.8230	82.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.6782	67.82%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.9029	90.29%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5808	58.08%
Acute Oral Toxicity (c)	III	0.6247	62.47%
Estrogen receptor binding	+	0.8594	85.94%
Androgen receptor binding	+	0.6462	64.62%
Thyroid receptor binding	+	0.5792	57.92%
Glucocorticoid receptor binding	+	0.6805	68.05%
Aromatase binding	+	0.7015	70.15%
PPAR gamma	+	0.7357	73.57%
Honey bee toxicity	-	0.9126	91.26%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9923	99.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.53%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	96.37%	92.51%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.17%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.31%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	90.58%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.31%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.48%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.56%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.14%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.04%	85.30%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.93%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.71%	94.80%
CHEMBL2581	P07339	Cathepsin D	83.01%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	82.79%	83.82%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.13%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.03%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187586
• LOTUS: LTS0176087
• wikiData: Q104914327