Citreopyrone A

Details

• Internal ID: 748ac41f-9eeb-4f8f-8282-a17531410a9a
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: (2E,4E)-5-(4-methoxy-3-methyl-6-oxopyran-2-yl)penta-2,4-dienal
• InChI: InChI=1S/C12H12O4/c1-9-10(6-4-3-5-7-13)16-12(14)8-11(9)15-2/h3-8H,1-2H3/b5-3+,6-4+
• InChI Key: MLFGJPIHJMFFLG-GGWOSOGESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 4
• 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	+	0.9743	97.43%
Caco-2	+	0.8448	84.48%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7878	78.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8725	87.25%
OATP1B3 inhibitior	+	0.9889	98.89%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6824	68.24%
P-glycoprotein inhibitior	-	0.8512	85.12%
P-glycoprotein substrate	-	0.9120	91.20%
CYP3A4 substrate	-	0.5444	54.44%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8857	88.57%
CYP3A4 inhibition	-	0.8030	80.30%
CYP2C9 inhibition	-	0.8894	88.94%
CYP2C19 inhibition	-	0.5281	52.81%
CYP2D6 inhibition	-	0.9516	95.16%
CYP1A2 inhibition	+	0.5896	58.96%
CYP2C8 inhibition	-	0.7776	77.76%
CYP inhibitory promiscuity	-	0.5722	57.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8281	82.81%
Carcinogenicity (trinary)	Non-required	0.6552	65.52%
Eye corrosion	-	0.7531	75.31%
Eye irritation	-	0.5615	56.15%
Skin irritation	-	0.6279	62.79%
Skin corrosion	-	0.9476	94.76%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6529	65.29%
Micronuclear	+	0.6759	67.59%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8824	88.24%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5432	54.32%
Acute Oral Toxicity (c)	II	0.5302	53.02%
Estrogen receptor binding	+	0.6777	67.77%
Androgen receptor binding	+	0.5653	56.53%
Thyroid receptor binding	-	0.6543	65.43%
Glucocorticoid receptor binding	-	0.5473	54.73%
Aromatase binding	+	0.7905	79.05%
PPAR gamma	+	0.5963	59.63%
Honey bee toxicity	-	0.8803	88.03%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9373	93.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.25%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.33%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.68%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.97%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.66%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.27%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.86%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.75%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.73%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.11%	90.24%
CHEMBL2581	P07339	Cathepsin D	81.08%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10751389
• LOTUS: LTS0192879
• wikiData: Q77505206