Pierotin B

Details

• Internal ID: 8a6d26eb-3d69-48e8-b588-3e68555c2bf5
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
• IUPAC Name: 3-(4-hydroxyphenyl)-1-(3,7,8-trihydroxy-1-methoxydibenzofuran-4-yl)propan-1-one
• InChI: InChI=1S/C22H18O7/c1-28-19-10-17(27)21(14(24)7-4-11-2-5-12(23)6-3-11)22-20(19)13-8-15(25)16(26)9-18(13)29-22/h2-3,5-6,8-10,23,25-27H,4,7H2,1H3
• InChI Key: YEVIEPVZESGCLZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₁₈O₇
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.10525291 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.23
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

• CHEMBL479503

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9414	94.14%
Caco-2	-	0.7125	71.25%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8092	80.92%
OATP2B1 inhibitior	+	0.5720	57.20%
OATP1B1 inhibitior	+	0.8755	87.55%
OATP1B3 inhibitior	+	0.9761	97.61%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9125	91.25%
P-glycoprotein inhibitior	+	0.6324	63.24%
P-glycoprotein substrate	+	0.5151	51.51%
CYP3A4 substrate	+	0.5886	58.86%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.7910	79.10%
CYP3A4 inhibition	-	0.7327	73.27%
CYP2C9 inhibition	+	0.6589	65.89%
CYP2C19 inhibition	+	0.7926	79.26%
CYP2D6 inhibition	-	0.7767	77.67%
CYP1A2 inhibition	+	0.8955	89.55%
CYP2C8 inhibition	+	0.8651	86.51%
CYP inhibitory promiscuity	+	0.6665	66.65%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4296	42.96%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.5564	55.64%
Skin irritation	-	0.7246	72.46%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6986	69.86%
Micronuclear	+	0.5518	55.18%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8349	83.49%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.9070	90.70%
Acute Oral Toxicity (c)	III	0.4912	49.12%
Estrogen receptor binding	+	0.9496	94.96%
Androgen receptor binding	+	0.8537	85.37%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.8355	83.55%
Aromatase binding	+	0.6852	68.52%
PPAR gamma	+	0.9115	91.15%
Honey bee toxicity	-	0.7556	75.56%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5104	51.04%
Fish aquatic toxicity	+	0.8307	83.07%

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	98.66%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.32%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.95%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.27%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.57%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.27%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.77%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	90.40%	90.20%
CHEMBL2535	P11166	Glucose transporter	90.16%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.13%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.63%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.43%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.53%	89.00%
CHEMBL3194	P02766	Transthyretin	86.73%	90.71%
CHEMBL4208	P20618	Proteasome component C5	82.98%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	82.89%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.63%	86.92%

Plants that contains it

• Pieris japonica

Cross-Links

• PubChem: 11338395
• LOTUS: LTS0094271
• wikiData: Q105347424