2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-7-methoxychromen-4-one

Details

• Internal ID: 9b749afc-77f4-4f8c-81b7-27b493c16ba7
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-7-methoxychromen-4-one
• SMILES (Canonical): COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)C4C(C(C(C(O4)CO)OC5C(C(C(CO5)OC6C(C(C(C(O6)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C=C3)O)O)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H](CO5)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C33H40O20/c1-47-15-6-16-20(13(38)5-14(49-16)10-2-3-11(36)12(37)4-10)24(41)21(15)31-27(44)26(43)30(18(8-35)50-31)53-32-28(45)23(40)19(9-48-32)52-33-29(46)25(42)22(39)17(7-34)51-33/h2-6,17-19,22-23,25-37,39-46H,7-9H2,1H3/t17-,18-,19+,22-,23+,25+,26-,27-,28-,29-,30-,31-,32-,33-/m1/s1
• InChI Key: VCCOACHVOBTQKB-FHNWMKNHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₀
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.21129366 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -3.50

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	99.89%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.53%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.56%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.97%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.02%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.02%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.70%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	89.97%	91.49%
CHEMBL220	P22303	Acetylcholinesterase	89.85%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.65%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.10%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.75%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.43%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.83%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.78%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.73%	96.09%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.71%	95.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.37%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.21%	99.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.91%	97.36%
CHEMBL4208	P20618	Proteasome component C5	81.43%	90.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.30%	97.33%

Plants that contains it

• Gaillardia aristata

Cross-Links

• PubChem: 162964344
• LOTUS: LTS0079803
• wikiData: Q105283616