5,7-Dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one

Details

• Internal ID: da9de215-2a67-43bf-be1f-2256d7e2dda8
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanones > 6-prenylated isoflavanones
• IUPAC Name: 5,7-dihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6,8-bis(3-methylbut-2-enyl)chromen-4-one
• InChI: InChI=1S/C31H36O6/c1-17(2)8-11-21-25(32)15-14-20(30(21)36-7)24-16-37-31-23(13-10-19(5)6)27(33)22(12-9-18(3)4)28(34)26(31)29(24)35/h8-10,14-16,32-34H,11-13H2,1-7H3
• InChI Key: ZSQLYNXBTUANJJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₆O₆
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.25118886 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 7.11
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	-	0.6492	64.92%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7327	73.27%
OATP2B1 inhibitior	-	0.7119	71.19%
OATP1B1 inhibitior	+	0.8776	87.76%
OATP1B3 inhibitior	+	0.8559	85.59%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9375	93.75%
P-glycoprotein inhibitior	+	0.8133	81.33%
P-glycoprotein substrate	-	0.8210	82.10%
CYP3A4 substrate	+	0.5683	56.83%
CYP2C9 substrate	-	0.5929	59.29%
CYP2D6 substrate	-	0.8145	81.45%
CYP3A4 inhibition	-	0.7225	72.25%
CYP2C9 inhibition	+	0.8526	85.26%
CYP2C19 inhibition	+	0.9004	90.04%
CYP2D6 inhibition	-	0.5716	57.16%
CYP1A2 inhibition	+	0.8293	82.93%
CYP2C8 inhibition	-	0.5910	59.10%
CYP inhibitory promiscuity	+	0.9246	92.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7268	72.68%
Eye corrosion	-	0.9884	98.84%
Eye irritation	-	0.7347	73.47%
Skin irritation	-	0.7872	78.72%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	+	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7613	76.13%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8182	81.82%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.5589	55.89%
Acute Oral Toxicity (c)	III	0.6067	60.67%
Estrogen receptor binding	+	0.8947	89.47%
Androgen receptor binding	+	0.7212	72.12%
Thyroid receptor binding	+	0.6159	61.59%
Glucocorticoid receptor binding	+	0.8479	84.79%
Aromatase binding	+	0.5583	55.83%
PPAR gamma	+	0.7709	77.09%
Honey bee toxicity	-	0.8514	85.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9949	99.49%

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	99.57%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.08%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.78%	91.49%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.38%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.71%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.87%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.61%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.33%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.31%	99.15%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.86%	97.28%
CHEMBL4208	P20618	Proteasome component C5	81.28%	90.00%

Plants that contains it

• Euchresta japonica

Cross-Links

• PubChem: 101620889
• LOTUS: LTS0204474
• wikiData: Q105382647