Citreopyrone C

Details

• Internal ID: 46254285-76cd-4bfb-ac37-099fd88c2165
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-3-methyl-6-oxopyran-2-carbaldehyde
• InChI: InChI=1S/C8H8O4/c1-5-6(11-2)3-8(10)12-7(5)4-9/h3-4H,1-2H3
• InChI Key: MCDHEVCLXSINGJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈O₄
• Molecular Weight: 168.15 g/mol
• Exact Mass: 168.04225873 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.77
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• MLS002630956
• SMR001544271

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9374	93.74%
Caco-2	+	0.7444	74.44%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7629	76.29%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8719	87.19%
OATP1B3 inhibitior	+	0.9840	98.40%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9465	94.65%
P-glycoprotein inhibitior	-	0.9190	91.90%
P-glycoprotein substrate	-	0.9486	94.86%
CYP3A4 substrate	-	0.6240	62.40%
CYP2C9 substrate	-	0.6273	62.73%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.9334	93.34%
CYP2C9 inhibition	-	0.9652	96.52%
CYP2C19 inhibition	-	0.6402	64.02%
CYP2D6 inhibition	-	0.9616	96.16%
CYP1A2 inhibition	+	0.6857	68.57%
CYP2C8 inhibition	-	0.8636	86.36%
CYP inhibitory promiscuity	-	0.7914	79.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8440	84.40%
Carcinogenicity (trinary)	Non-required	0.7138	71.38%
Eye corrosion	-	0.6326	63.26%
Eye irritation	+	0.8738	87.38%
Skin irritation	-	0.6268	62.68%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6702	67.02%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.9160	91.60%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5057	50.57%
Acute Oral Toxicity (c)	II	0.4793	47.93%
Estrogen receptor binding	-	0.7754	77.54%
Androgen receptor binding	-	0.6218	62.18%
Thyroid receptor binding	-	0.7983	79.83%
Glucocorticoid receptor binding	-	0.8604	86.04%
Aromatase binding	-	0.7304	73.04%
PPAR gamma	-	0.7374	73.74%
Honey bee toxicity	-	0.8850	88.50%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8005	80.05%

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	96.16%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	90.88%	98.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.83%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.08%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.27%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.08%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.88%	93.40%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.58%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10678671
• LOTUS: LTS0220796
• wikiData: Q77494526