Pestapyrone A

Details

• Internal ID: dfe6d8aa-df47-41d7-8ebe-537fa682d517
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 6,8-dihydroxy-3-(hydroxymethyl)-7-methylisochromen-1-one
• InChI: InChI=1S/C11H10O5/c1-5-8(13)3-6-2-7(4-12)16-11(15)9(6)10(5)14/h2-3,12-14H,4H2,1H3
• InChI Key: MDKGQGKTEPRPMF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₅
• Molecular Weight: 222.19 g/mol
• Exact Mass: 222.05282342 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8678	86.78%
Caco-2	+	0.6055	60.55%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6121	61.21%
OATP2B1 inhibitior	-	0.7069	70.69%
OATP1B1 inhibitior	+	0.8225	82.25%
OATP1B3 inhibitior	-	0.2177	21.77%
MATE1 inhibitior	-	0.5600	56.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8562	85.62%
P-glycoprotein inhibitior	-	0.9438	94.38%
P-glycoprotein substrate	-	0.9202	92.02%
CYP3A4 substrate	-	0.5953	59.53%
CYP2C9 substrate	+	0.6440	64.40%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.8275	82.75%
CYP2C9 inhibition	-	0.7985	79.85%
CYP2C19 inhibition	-	0.9029	90.29%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	-	0.7681	76.81%
CYP2C8 inhibition	-	0.8956	89.56%
CYP inhibitory promiscuity	-	0.5990	59.90%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7274	72.74%
Eye corrosion	-	0.9888	98.88%
Eye irritation	+	0.8557	85.57%
Skin irritation	-	0.7344	73.44%
Skin corrosion	-	0.9543	95.43%
Ames mutagenesis	+	0.6163	61.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.8953	89.53%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.8326	83.26%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7491	74.91%
Acute Oral Toxicity (c)	III	0.5688	56.88%
Estrogen receptor binding	-	0.4791	47.91%
Androgen receptor binding	+	0.7005	70.05%
Thyroid receptor binding	-	0.6650	66.50%
Glucocorticoid receptor binding	+	0.6730	67.30%
Aromatase binding	-	0.5433	54.33%
PPAR gamma	+	0.7719	77.19%
Honey bee toxicity	-	0.9617	96.17%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.7383	73.83%

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	97.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.25%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.76%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.68%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.26%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.73%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.56%	93.65%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.56%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.44%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.27%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.26%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.22%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132514430
• LOTUS: LTS0215156
• wikiData: Q77508693