Pestalotiopyrone F

Details

• Internal ID: d4dd3861-dcfd-4b3d-8f9f-080e8f00d330
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 3-(4-methoxy-6-oxopyran-2-yl)butan-2-yl acetate
• InChI: InChI=1S/C12H16O5/c1-7(8(2)16-9(3)13)11-5-10(15-4)6-12(14)17-11/h5-8H,1-4H3
• InChI Key: RKOIRCBYNVPQOO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.70
• H-Bond Acceptor: 5
• 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	+	0.9570	95.70%
Caco-2	+	0.6981	69.81%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7663	76.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9181	91.81%
OATP1B3 inhibitior	+	0.9674	96.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8950	89.50%
P-glycoprotein inhibitior	-	0.7967	79.67%
P-glycoprotein substrate	-	0.9225	92.25%
CYP3A4 substrate	-	0.6028	60.28%
CYP2C9 substrate	+	0.6009	60.09%
CYP2D6 substrate	-	0.8883	88.83%
CYP3A4 inhibition	-	0.8799	87.99%
CYP2C9 inhibition	-	0.9654	96.54%
CYP2C19 inhibition	-	0.8951	89.51%
CYP2D6 inhibition	-	0.9440	94.40%
CYP1A2 inhibition	-	0.5505	55.05%
CYP2C8 inhibition	-	0.9478	94.78%
CYP inhibitory promiscuity	-	0.8497	84.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8132	81.32%
Carcinogenicity (trinary)	Non-required	0.6630	66.30%
Eye corrosion	-	0.6036	60.36%
Eye irritation	-	0.8259	82.59%
Skin irritation	-	0.6938	69.38%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4137	41.37%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.5244	52.44%
skin sensitisation	-	0.9645	96.45%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.5836	58.36%
Acute Oral Toxicity (c)	III	0.6131	61.31%
Estrogen receptor binding	-	0.5089	50.89%
Androgen receptor binding	+	0.6591	65.91%
Thyroid receptor binding	-	0.7015	70.15%
Glucocorticoid receptor binding	-	0.5534	55.34%
Aromatase binding	-	0.5447	54.47%
PPAR gamma	-	0.6772	67.72%
Honey bee toxicity	-	0.9249	92.49%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.6994	69.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.15%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.58%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.50%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.83%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.57%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.68%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.62%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.50%	91.07%
CHEMBL3401	O75469	Pregnane X receptor	84.17%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.12%	87.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.54%	86.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.19%	81.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.41%	95.50%
CHEMBL4208	P20618	Proteasome component C5	81.67%	90.00%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 52920588
• LOTUS: LTS0143631
• wikiData: Q77496314