Peyronellone E

Details

• Internal ID: ac8eb073-46ec-4e69-9d61-3f75828a7383
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 6,8-dihydroxy-3-[(2R,3R)-3-hydroxybutan-2-yl]-4,7-dimethylisochromen-1-one
• InChI: InChI=1S/C15H18O5/c1-6(9(4)16)14-7(2)10-5-11(17)8(3)13(18)12(10)15(19)20-14/h5-6,9,16-18H,1-4H3/t6-,9-/m1/s1
• InChI Key: ZOQIEVVEKPXOGV-HZGVNTEJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9313	93.13%
Caco-2	+	0.7249	72.49%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6596	65.96%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.7980	79.80%
OATP1B3 inhibitior	+	0.8094	80.94%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8823	88.23%
P-glycoprotein inhibitior	-	0.8308	83.08%
P-glycoprotein substrate	-	0.8461	84.61%
CYP3A4 substrate	-	0.5465	54.65%
CYP2C9 substrate	+	0.6683	66.83%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	-	0.7017	70.17%
CYP2C9 inhibition	-	0.8338	83.38%
CYP2C19 inhibition	-	0.9204	92.04%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	+	0.7625	76.25%
CYP2C8 inhibition	-	0.8246	82.46%
CYP inhibitory promiscuity	-	0.6217	62.17%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6217	62.17%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.7490	74.90%
Skin irritation	-	0.5843	58.43%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	-	0.5464	54.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6876	68.76%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.5565	55.65%
skin sensitisation	-	0.8896	88.96%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8607	86.07%
Acute Oral Toxicity (c)	III	0.5101	51.01%
Estrogen receptor binding	+	0.5954	59.54%
Androgen receptor binding	+	0.5460	54.60%
Thyroid receptor binding	+	0.6092	60.92%
Glucocorticoid receptor binding	+	0.6715	67.15%
Aromatase binding	+	0.5566	55.66%
PPAR gamma	+	0.6257	62.57%
Honey bee toxicity	-	0.8649	86.49%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9581	95.81%

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	98.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.61%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.18%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.48%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	91.88%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	89.69%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.57%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.87%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.27%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.12%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.04%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589970
• LOTUS: LTS0201343
• wikiData: Q105380644