5,7-Dihydroxy-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2-[4-hydroxy-3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

Details

• Internal ID: b554738e-ee3d-44d8-b51f-110d70cc69f1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 5,7-dihydroxy-3-[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-2-[4-hydroxy-3-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• InChI: InChI=1S/C40H52O26/c1-10-21(45)26(50)29(53)37(58-10)64-34-19(9-42)63-40(36(32(34)56)66-38-30(54)27(51)22(46)11(2)59-38)65-35-25(49)20-14(44)6-13(43)7-15(20)60-33(35)12-4-16(57-3)23(47)17(5-12)61-39-31(55)28(52)24(48)18(8-41)62-39/h4-7,10-11,18-19,21-22,24,26-32,34,36-48,50-56H,8-9H2,1-3H3
• InChI Key: WKBRLTOFJJHDOP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₅₂O₂₆
• Molecular Weight: 948.80 g/mol
• Exact Mass: 948.27468176 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -5.35
• H-Bond Acceptor: 26
• H-Bond Donor: 15
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5613	56.13%
Caco-2	-	0.8955	89.55%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.5797	57.97%
OATP2B1 inhibitior	-	0.7231	72.31%
OATP1B1 inhibitior	+	0.8593	85.93%
OATP1B3 inhibitior	+	0.9642	96.42%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8215	82.15%
P-glycoprotein inhibitior	+	0.6484	64.84%
P-glycoprotein substrate	+	0.6316	63.16%
CYP3A4 substrate	+	0.6738	67.38%
CYP2C9 substrate	-	0.8740	87.40%
CYP2D6 substrate	-	0.8547	85.47%
CYP3A4 inhibition	-	0.9607	96.07%
CYP2C9 inhibition	-	0.9318	93.18%
CYP2C19 inhibition	-	0.9294	92.94%
CYP2D6 inhibition	-	0.9608	96.08%
CYP1A2 inhibition	-	0.9319	93.19%
CYP2C8 inhibition	+	0.7963	79.63%
CYP inhibitory promiscuity	-	0.7425	74.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6863	68.63%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9064	90.64%
Skin irritation	-	0.8525	85.25%
Skin corrosion	-	0.9638	96.38%
Ames mutagenesis	-	0.5137	51.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6950	69.50%
Micronuclear	+	0.6333	63.33%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.9360	93.60%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8968	89.68%
Acute Oral Toxicity (c)	III	0.7015	70.15%
Estrogen receptor binding	+	0.8197	81.97%
Androgen receptor binding	+	0.6193	61.93%
Thyroid receptor binding	+	0.5507	55.07%
Glucocorticoid receptor binding	+	0.5514	55.14%
Aromatase binding	+	0.5371	53.71%
PPAR gamma	+	0.7396	73.96%
Honey bee toxicity	-	0.6644	66.44%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.7238	72.38%

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	99.46%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.07%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.83%	94.00%
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.25%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.84%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.64%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.56%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.27%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.39%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.66%	95.64%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.07%	92.94%
CHEMBL3194	P02766	Transthyretin	84.68%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.10%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.93%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.88%	86.92%
CHEMBL4208	P20618	Proteasome component C5	81.50%	90.00%

Plants that contains it

• Ajuga integrifolia

Cross-Links

• PubChem: 163012566
• LOTUS: LTS0152774
• wikiData: Q105307188