Pestalotiopsone B

Details

• Internal ID: 27f0c84c-4aa9-4e98-98e8-dfbc1b4ce266
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: ethyl 2-(2-heptyl-7-hydroxy-4-oxochromen-5-yl)acetate
• InChI: InChI=1S/C20H26O5/c1-3-5-6-7-8-9-16-13-17(22)20-14(11-19(23)24-4-2)10-15(21)12-18(20)25-16/h10,12-13,21H,3-9,11H2,1-2H3
• InChI Key: PTBADJJYGVHTHW-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.12
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

• CHEMBL568914

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9630	96.30%
Caco-2	+	0.6363	63.63%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6837	68.37%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8660	86.60%
OATP1B3 inhibitior	+	0.9089	90.89%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5895	58.95%
P-glycoprotein inhibitior	-	0.6013	60.13%
P-glycoprotein substrate	-	0.7799	77.99%
CYP3A4 substrate	+	0.5952	59.52%
CYP2C9 substrate	+	0.6334	63.34%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	+	0.5632	56.32%
CYP2C9 inhibition	-	0.5940	59.40%
CYP2C19 inhibition	+	0.7379	73.79%
CYP2D6 inhibition	-	0.8846	88.46%
CYP1A2 inhibition	+	0.6015	60.15%
CYP2C8 inhibition	+	0.6388	63.88%
CYP inhibitory promiscuity	-	0.6478	64.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7053	70.53%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.4839	48.39%
Skin irritation	-	0.8350	83.50%
Skin corrosion	-	0.9597	95.97%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7563	75.63%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5893	58.93%
skin sensitisation	-	0.9407	94.07%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5852	58.52%
Estrogen receptor binding	+	0.7648	76.48%
Androgen receptor binding	+	0.7417	74.17%
Thyroid receptor binding	-	0.5528	55.28%
Glucocorticoid receptor binding	+	0.8072	80.72%
Aromatase binding	+	0.6162	61.62%
PPAR gamma	+	0.7824	78.24%
Honey bee toxicity	-	0.9316	93.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6844	68.44%
Fish aquatic toxicity	+	0.9951	99.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	99.65%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.10%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.57%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.49%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.59%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.00%	92.08%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.89%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.17%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.86%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.51%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL240	Q12809	HERG	85.22%	89.76%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.08%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.31%	99.23%
CHEMBL3194	P02766	Transthyretin	81.64%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.49%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.18%	92.62%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 42638459
• LOTUS: LTS0181987
• wikiData: Q77503944