Pestalotiopsone E

Details

• Internal ID: fee570ee-1f94-4224-a515-e9397d4bf715
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: ethyl 2-[7-hydroxy-2-(6-hydroxyheptyl)-4-oxochromen-5-yl]acetate
• InChI: InChI=1S/C20H26O6/c1-3-25-19(24)10-14-9-15(22)11-18-20(14)17(23)12-16(26-18)8-6-4-5-7-13(2)21/h9,11-13,21-22H,3-8,10H2,1-2H3
• InChI Key: NRXGHYGIYHFZNK-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 9

Synonyms

• RefChem:172040
• ethyl 2-(7-hydroxy-2-(6-hydroxyheptyl)-4-oxochromen-5-yl)acetate
• 1139802-10-0
• CHEMBL551572

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9682	96.82%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7891	78.91%
OATP2B1 inhibitior	-	0.7153	71.53%
OATP1B1 inhibitior	+	0.8876	88.76%
OATP1B3 inhibitior	+	0.8906	89.06%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9042	90.42%
BSEP inhibitior	+	0.6232	62.32%
P-glycoprotein inhibitior	-	0.6554	65.54%
P-glycoprotein substrate	-	0.7096	70.96%
CYP3A4 substrate	+	0.6334	63.34%
CYP2C9 substrate	+	0.6255	62.55%
CYP2D6 substrate	-	0.8529	85.29%
CYP3A4 inhibition	+	0.7309	73.09%
CYP2C9 inhibition	-	0.8452	84.52%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8666	86.66%
CYP1A2 inhibition	+	0.5797	57.97%
CYP2C8 inhibition	-	0.5820	58.20%
CYP inhibitory promiscuity	-	0.7970	79.70%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7267	72.67%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.8581	85.81%
Skin irritation	-	0.8423	84.23%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7323	73.23%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9408	94.08%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6558	65.58%
Acute Oral Toxicity (c)	III	0.5182	51.82%
Estrogen receptor binding	+	0.7932	79.32%
Androgen receptor binding	+	0.6850	68.50%
Thyroid receptor binding	-	0.5178	51.78%
Glucocorticoid receptor binding	+	0.7833	78.33%
Aromatase binding	+	0.6489	64.89%
PPAR gamma	+	0.7450	74.50%
Honey bee toxicity	-	0.8521	85.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6476	64.76%
Fish aquatic toxicity	+	0.9939	99.39%

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	97.86%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.83%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.79%	90.71%
CHEMBL2581	P07339	Cathepsin D	95.76%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	95.64%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.04%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.08%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.22%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.15%	89.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.14%	85.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.13%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.13%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.72%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.25%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.30%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.12%	100.00%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 42638626
• LOTUS: LTS0124201
• wikiData: Q77281098