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

Details

• Internal ID: 006c7964-d056-4679-b561-80188612c413
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
• InChI: InChI=1S/C34H42O20/c1-9-4-12(5-16(19(9)38)51-33-28(47)25(44)22(41)17(8-35)52-33)29-30(23(42)18-14(37)6-13(36)7-15(18)50-29)53-34-31(26(45)21(40)11(3)49-34)54-32-27(46)24(43)20(39)10(2)48-32/h4-7,10-11,17,20-22,24-28,31-41,43-47H,8H2,1-3H3
• InChI Key: GTNKHQGXDJMAJG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₂O₂₀
• Molecular Weight: 770.70 g/mol
• Exact Mass: 770.22694372 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -2.88
• H-Bond Acceptor: 20
• H-Bond Donor: 12
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4917	49.17%
Caco-2	-	0.9029	90.29%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.6764	67.64%
OATP2B1 inhibitior	-	0.5746	57.46%
OATP1B1 inhibitior	+	0.8690	86.90%
OATP1B3 inhibitior	+	0.9202	92.02%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7965	79.65%
P-glycoprotein inhibitior	-	0.4328	43.28%
P-glycoprotein substrate	+	0.5725	57.25%
CYP3A4 substrate	+	0.6728	67.28%
CYP2C9 substrate	-	0.6986	69.86%
CYP2D6 substrate	-	0.8617	86.17%
CYP3A4 inhibition	-	0.9483	94.83%
CYP2C9 inhibition	-	0.9492	94.92%
CYP2C19 inhibition	-	0.9510	95.10%
CYP2D6 inhibition	-	0.9650	96.50%
CYP1A2 inhibition	-	0.8695	86.95%
CYP2C8 inhibition	+	0.7939	79.39%
CYP inhibitory promiscuity	-	0.7362	73.62%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7131	71.31%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9103	91.03%
Skin irritation	-	0.8426	84.26%
Skin corrosion	-	0.9659	96.59%
Ames mutagenesis	-	0.5791	57.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.3793	37.93%
Micronuclear	+	0.6233	62.33%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.9386	93.86%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.9039	90.39%
Acute Oral Toxicity (c)	III	0.6221	62.21%
Estrogen receptor binding	+	0.8203	82.03%
Androgen receptor binding	+	0.6024	60.24%
Thyroid receptor binding	+	0.5251	52.51%
Glucocorticoid receptor binding	+	0.5788	57.88%
Aromatase binding	+	0.5319	53.19%
PPAR gamma	+	0.7198	71.98%
Honey bee toxicity	-	0.7112	71.12%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8632	86.32%

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	99.07%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.37%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.63%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.17%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.28%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	95.02%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.59%	97.36%
CHEMBL1951	P21397	Monoamine oxidase A	93.08%	91.49%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.72%	96.21%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.23%	95.64%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.50%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL4530	P00488	Coagulation factor XIII	86.48%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.57%	99.15%
CHEMBL3194	P02766	Transthyretin	84.42%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.57%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.18%	96.09%
CHEMBL4208	P20618	Proteasome component C5	81.92%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.65%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.79%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.59%	90.71%
CHEMBL1937	Q92769	Histone deacetylase 2	80.52%	94.75%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.42%	95.78%
CHEMBL220	P22303	Acetylcholinesterase	80.38%	94.45%

Plants that contains it

• Ajuga integrifolia

Cross-Links

• PubChem: 162949570
• LOTUS: LTS0167834
• wikiData: Q105019105