[5-Hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate

Details

• Internal ID: d31316d9-b8b8-41b0-9ce8-c099808be396
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [5-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
• InChI: InChI=1S/C41H52O21/c1-15(2)6-11-20-22(57-39-32(52)30(50)27(47)23(13-42)58-39)12-21(45)25-29(49)37(34(60-35(20)25)18-7-9-19(54-5)10-8-18)61-41-38(36(56-17(4)44)26(46)16(3)55-41)62-40-33(53)31(51)28(48)24(14-43)59-40/h6-10,12,16,23-24,26-28,30-33,36,38-43,45-48,50-53H,11,13-14H2,1-5H3
• InChI Key: YPFSXWUDSOVOGG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₂O₂₁
• Molecular Weight: 880.80 g/mol
• Exact Mass: 880.30010866 g/mol
• Topological Polar Surface Area (TPSA): 320.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -1.54
• H-Bond Acceptor: 21
• H-Bond Donor: 10
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7770	77.70%
Caco-2	-	0.9065	90.65%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6111	61.11%
OATP2B1 inhibitior	-	0.7187	71.87%
OATP1B1 inhibitior	+	0.8587	85.87%
OATP1B3 inhibitior	+	0.9537	95.37%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9141	91.41%
P-glycoprotein inhibitior	+	0.7053	70.53%
P-glycoprotein substrate	+	0.5868	58.68%
CYP3A4 substrate	+	0.6902	69.02%
CYP2C9 substrate	-	0.6377	63.77%
CYP2D6 substrate	-	0.8662	86.62%
CYP3A4 inhibition	-	0.9451	94.51%
CYP2C9 inhibition	-	0.7163	71.63%
CYP2C19 inhibition	-	0.7160	71.60%
CYP2D6 inhibition	-	0.8765	87.65%
CYP1A2 inhibition	-	0.8073	80.73%
CYP2C8 inhibition	+	0.7126	71.26%
CYP inhibitory promiscuity	-	0.7291	72.91%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7142	71.42%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9082	90.82%
Skin irritation	-	0.8163	81.63%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	-	0.5128	51.28%
Human Ether-a-go-go-Related Gene inhibition	+	0.8170	81.70%
Micronuclear	-	0.5067	50.67%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8596	85.96%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8024	80.24%
Acute Oral Toxicity (c)	III	0.6254	62.54%
Estrogen receptor binding	+	0.8138	81.38%
Androgen receptor binding	+	0.6757	67.57%
Thyroid receptor binding	+	0.5511	55.11%
Glucocorticoid receptor binding	+	0.6531	65.31%
Aromatase binding	+	0.5476	54.76%
PPAR gamma	+	0.7457	74.57%
Honey bee toxicity	-	0.6776	67.76%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9710	97.10%

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	99.83%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.85%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.00%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.97%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.97%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.40%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.63%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.70%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.30%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.07%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.53%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.45%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.29%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	87.79%	91.49%
CHEMBL4208	P20618	Proteasome component C5	85.27%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.24%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.52%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.32%	91.19%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.14%	96.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.31%	81.11%

Plants that contains it

• Epimedium sagittatum

Cross-Links

• PubChem: 162891975
• LOTUS: LTS0019961
• wikiData: Q105351663