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
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)O)O)O
• 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

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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