Citreopyrone E

Details

• Internal ID: 4ec1d2a9-5fa3-4b08-b7d9-4ec97e7d9bd3
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-5-methyl-6-[(1E,3E)-5-oxohexa-1,3-dienyl]pyran-2-one
• InChI: InChI=1S/C13H14O4/c1-9(14)6-4-5-7-11-10(2)12(16-3)8-13(15)17-11/h4-8H,1-3H3/b6-4+,7-5+
• InChI Key: QLXPXJKPGGUTOR-YDFGWWAZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 4-methoxy-5-methyl-6-[(1E,3E)-5-oxohexa-1,3-dienyl]pyran-2-one
• 4-methoxy-5-methyl-6-((1E,3E)-5-oxohexa-1,3-dienyl)pyran-2-one
• RefChem:126542
• CHEBI:203990

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9728	97.28%
Caco-2	+	0.8082	80.82%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7655	76.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9123	91.23%
OATP1B3 inhibitior	+	0.9834	98.34%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6647	66.47%
P-glycoprotein inhibitior	-	0.8103	81.03%
P-glycoprotein substrate	-	0.8961	89.61%
CYP3A4 substrate	-	0.5211	52.11%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8820	88.20%
CYP3A4 inhibition	-	0.8158	81.58%
CYP2C9 inhibition	-	0.9622	96.22%
CYP2C19 inhibition	-	0.8033	80.33%
CYP2D6 inhibition	-	0.9570	95.70%
CYP1A2 inhibition	+	0.5263	52.63%
CYP2C8 inhibition	-	0.6990	69.90%
CYP inhibitory promiscuity	-	0.6153	61.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8441	84.41%
Carcinogenicity (trinary)	Non-required	0.5873	58.73%
Eye corrosion	-	0.8330	83.30%
Eye irritation	-	0.5173	51.73%
Skin irritation	-	0.7302	73.02%
Skin corrosion	-	0.9673	96.73%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4562	45.62%
Micronuclear	+	0.6459	64.59%
Hepatotoxicity	+	0.5524	55.24%
skin sensitisation	-	0.9186	91.86%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	II	0.6022	60.22%
Estrogen receptor binding	+	0.6826	68.26%
Androgen receptor binding	-	0.5153	51.53%
Thyroid receptor binding	-	0.5727	57.27%
Glucocorticoid receptor binding	-	0.6029	60.29%
Aromatase binding	+	0.8139	81.39%
PPAR gamma	+	0.5647	56.47%
Honey bee toxicity	-	0.9023	90.23%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9417	94.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.93%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.98%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.37%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.77%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.56%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.04%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.39%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.36%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.88%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.73%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.71%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.71%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.27%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10704839
• LOTUS: LTS0081638
• wikiData: Q77382660