Infectopyrone A

Details

• Internal ID: b48b2327-6e91-4ff7-be3e-ffccd237dd80
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 5-[5-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]-3-methylhexa-2,4-dienoic acid
• InChI: InChI=1S/C14H16O6/c1-8(5-13(16)17)4-9(2)11-6-12(19-3)10(7-15)14(18)20-11/h4-6,15H,7H2,1-3H3,(H,16,17)
• InChI Key: MEDQAXZQSRVBQZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₆
• Molecular Weight: 280.27 g/mol
• Exact Mass: 280.09468823 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9160	91.60%
Caco-2	+	0.7796	77.96%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8229	82.29%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.8052	80.52%
OATP1B3 inhibitior	+	0.9074	90.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4816	48.16%
P-glycoprotein inhibitior	-	0.8841	88.41%
P-glycoprotein substrate	-	0.8324	83.24%
CYP3A4 substrate	+	0.5111	51.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8986	89.86%
CYP3A4 inhibition	-	0.7402	74.02%
CYP2C9 inhibition	-	0.6172	61.72%
CYP2C19 inhibition	+	0.6126	61.26%
CYP2D6 inhibition	-	0.8985	89.85%
CYP1A2 inhibition	-	0.5278	52.78%
CYP2C8 inhibition	-	0.6913	69.13%
CYP inhibitory promiscuity	-	0.5416	54.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8258	82.58%
Carcinogenicity (trinary)	Non-required	0.6910	69.10%
Eye corrosion	-	0.9783	97.83%
Eye irritation	-	0.7656	76.56%
Skin irritation	-	0.7740	77.40%
Skin corrosion	-	0.9705	97.05%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6483	64.83%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7099	70.99%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7826	78.26%
Acute Oral Toxicity (c)	III	0.6112	61.12%
Estrogen receptor binding	+	0.6489	64.89%
Androgen receptor binding	+	0.5911	59.11%
Thyroid receptor binding	-	0.7271	72.71%
Glucocorticoid receptor binding	+	0.7787	77.87%
Aromatase binding	+	0.7489	74.89%
PPAR gamma	+	0.7786	77.86%
Honey bee toxicity	-	0.8461	84.61%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.8941	89.41%

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	94.47%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.38%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.01%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.39%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.23%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.13%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	88.07%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	84.89%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.62%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.12%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.91%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587324
• LOTUS: LTS0157638
• wikiData: Q77563276