Euchrenone b5

Details

• Internal ID: bb2ee5bd-9dfe-49b7-8071-a4df8d705333
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
• IUPAC Name: 5,7-dihydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)-6,8-bis(3-methylbut-2-enyl)chromen-4-one
• InChI: InChI=1S/C26H26O7/c1-13(2)5-7-15-23(28)16(8-6-14(3)4)26-22(24(15)29)25(30)18(11-31-26)17-9-20-21(10-19(17)27)33-12-32-20/h5-6,9-11,27-29H,7-8,12H2,1-4H3
• InChI Key: BMFWISRQQUCVKR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆O₇
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.16785316 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 6.30
• Atomic LogP (AlogP): 5.32
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• 5,7,2'-Trihydroxy-4',5'-methylenedioxy-6,8-diprenylisoflavone
• LMPK12050305

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	-	0.6591	65.91%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7544	75.44%
OATP2B1 inhibitior	-	0.7032	70.32%
OATP1B1 inhibitior	+	0.9117	91.17%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8047	80.47%
P-glycoprotein inhibitior	+	0.7816	78.16%
P-glycoprotein substrate	-	0.8538	85.38%
CYP3A4 substrate	+	0.5364	53.64%
CYP2C9 substrate	-	0.5826	58.26%
CYP2D6 substrate	-	0.8482	84.82%
CYP3A4 inhibition	+	0.6571	65.71%
CYP2C9 inhibition	+	0.7365	73.65%
CYP2C19 inhibition	+	0.7474	74.74%
CYP2D6 inhibition	-	0.7671	76.71%
CYP1A2 inhibition	+	0.5399	53.99%
CYP2C8 inhibition	-	0.7197	71.97%
CYP inhibitory promiscuity	+	0.8600	86.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6762	67.62%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.6675	66.75%
Skin irritation	-	0.7514	75.14%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3845	38.45%
Micronuclear	+	0.5374	53.74%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.7681	76.81%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5515	55.15%
Estrogen receptor binding	+	0.9407	94.07%
Androgen receptor binding	+	0.7408	74.08%
Thyroid receptor binding	+	0.6554	65.54%
Glucocorticoid receptor binding	+	0.8356	83.56%
Aromatase binding	+	0.7229	72.29%
PPAR gamma	+	0.8474	84.74%
Honey bee toxicity	-	0.8677	86.77%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9969	99.69%

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	99.64%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.78%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.96%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.07%	96.77%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.47%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.25%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.50%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.45%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.00%	94.45%
CHEMBL4208	P20618	Proteasome component C5	82.76%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.89%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.47%	94.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.04%	94.80%

Plants that contains it

• Euchresta japonica

Cross-Links

• PubChem: 14284692
• LOTUS: LTS0209479
• wikiData: Q104938377