3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

Details

• Internal ID: 9a477dea-245a-4844-b5e0-77f4a87eabdd
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• InChI: InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-3-1-10(2-4-12)28-29(22(42)18-13(38)5-11(37)6-14(18)49-28)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2
• InChI Key: RZNSRWIUKKNVLV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₁
• Molecular Weight: 772.70 g/mol
• Exact Mass: 772.20620828 g/mol
• Topological Polar Surface Area (TPSA): 345.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -4.95
• H-Bond Acceptor: 21
• H-Bond Donor: 13
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5736	57.36%
Caco-2	-	0.9122	91.22%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.5848	58.48%
OATP2B1 inhibitior	-	0.7073	70.73%
OATP1B1 inhibitior	+	0.9202	92.02%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6801	68.01%
P-glycoprotein inhibitior	+	0.5762	57.62%
P-glycoprotein substrate	-	0.7047	70.47%
CYP3A4 substrate	+	0.6523	65.23%
CYP2C9 substrate	-	0.6762	67.62%
CYP2D6 substrate	-	0.8575	85.75%
CYP3A4 inhibition	-	0.9390	93.90%
CYP2C9 inhibition	-	0.9315	93.15%
CYP2C19 inhibition	-	0.9047	90.47%
CYP2D6 inhibition	-	0.9458	94.58%
CYP1A2 inhibition	-	0.9180	91.80%
CYP2C8 inhibition	+	0.8081	80.81%
CYP inhibitory promiscuity	-	0.7526	75.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6848	68.48%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.9011	90.11%
Skin irritation	-	0.8255	82.55%
Skin corrosion	-	0.9691	96.91%
Ames mutagenesis	+	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8209	82.09%
Micronuclear	+	0.6433	64.33%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9132	91.32%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.8065	80.65%
Acute Oral Toxicity (c)	IV	0.4763	47.63%
Estrogen receptor binding	+	0.7934	79.34%
Androgen receptor binding	+	0.6558	65.58%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6696	66.96%
Aromatase binding	+	0.5541	55.41%
PPAR gamma	+	0.7571	75.71%
Honey bee toxicity	-	0.6952	69.52%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.7958	79.58%

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	99.50%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.25%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.06%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.68%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.00%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.19%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.30%	95.64%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.06%	83.57%
CHEMBL3401	O75469	Pregnane X receptor	89.56%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.48%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	89.26%	91.49%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.36%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.21%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.89%	97.09%
CHEMBL3194	P02766	Transthyretin	86.04%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.54%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.31%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.63%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	84.10%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.72%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.09%	95.89%

Plants that contains it

• Asplenium septentrionale

Cross-Links

• PubChem: 14704515
• LOTUS: LTS0155640
• wikiData: Q105248472