[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate

Details

• Internal ID: 8cb3a666-cc68-406c-9f6a-426e3f4a5cea
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C26H26O13/c1-3-10(2)25(35)36-9-17-19(30)21(32)23(34)26(39-17)37-12-7-15(29)18-16(8-12)38-24(22(33)20(18)31)11-4-5-13(27)14(28)6-11/h3-8,17,19,21,23,26-30,32-34H,9H2,1-2H3/b10-3+/t17-,19-,21+,23-,26-/m1/s1
• InChI Key: AMTJHZIQBTUFSJ-UCQWASHOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆O₁₃
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.13734088 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.98
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6621	66.21%
Caco-2	-	0.8975	89.75%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7181	71.81%
OATP2B1 inhibitior	-	0.5589	55.89%
OATP1B1 inhibitior	+	0.8931	89.31%
OATP1B3 inhibitior	+	0.9507	95.07%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7929	79.29%
P-glycoprotein inhibitior	-	0.4324	43.24%
P-glycoprotein substrate	-	0.6349	63.49%
CYP3A4 substrate	+	0.6660	66.60%
CYP2C9 substrate	-	0.6425	64.25%
CYP2D6 substrate	-	0.8719	87.19%
CYP3A4 inhibition	-	0.8813	88.13%
CYP2C9 inhibition	-	0.5365	53.65%
CYP2C19 inhibition	-	0.7804	78.04%
CYP2D6 inhibition	-	0.9197	91.97%
CYP1A2 inhibition	-	0.7894	78.94%
CYP2C8 inhibition	+	0.8708	87.08%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6812	68.12%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9039	90.39%
Skin irritation	-	0.8069	80.69%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6720	67.20%
Micronuclear	+	0.6359	63.59%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8506	85.06%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.9389	93.89%
Acute Oral Toxicity (c)	III	0.4524	45.24%
Estrogen receptor binding	+	0.7723	77.23%
Androgen receptor binding	+	0.6954	69.54%
Thyroid receptor binding	+	0.5272	52.72%
Glucocorticoid receptor binding	+	0.7030	70.30%
Aromatase binding	+	0.5434	54.34%
PPAR gamma	+	0.6924	69.24%
Honey bee toxicity	-	0.7298	72.98%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9834	98.34%

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	99.72%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.72%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.07%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.83%	95.64%
CHEMBL2581	P07339	Cathepsin D	96.03%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.77%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.60%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.65%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.63%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.72%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.93%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.32%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.59%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.59%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.74%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.58%	95.56%
CHEMBL3194	P02766	Transthyretin	82.81%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.70%	90.71%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.21%	94.80%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.92%	95.78%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.72%	94.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.24%	95.50%

Plants that contains it

• Enkianthus nudipes

Cross-Links

• PubChem: 162867495
• LOTUS: LTS0108817
• wikiData: Q104914941