2-(2-(3,4-Dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl)-1,4,8-trihydroxy-6-methoxy-9H-xanthen-9-one

Details

• Internal ID: 385ddd68-41fe-4360-b397-ab70120a5949
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
• IUPAC Name: 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-1,4,8-trihydroxy-6-methoxyxanthen-9-one
• InChI: InChI=1S/C35H28O17/c1-49-11-5-15(39)22-19(6-11)51-33-17(41)7-12(26(42)24(33)29(22)45)21-28(44)25(35-32(48)31(47)27(43)20(9-36)52-35)30(46)23-16(40)8-18(50-34(21)23)10-2-3-13(37)14(38)4-10/h2-8,20,27,31-32,35-39,41-44,46-48H,9H2,1H3/t20-,27-,31+,32-,35+/m1/s1
• InChI Key: JAANJQNFIJSRTK-KYRPIRIWSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₂₈O₁₇
• Molecular Weight: 720.60 g/mol
• Exact Mass: 720.13264942 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 2.00

Synonyms

• 155740-03-7
• CHEBI:66537
• 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-1,4,8-trihydroxy-6-methoxyxanthen-9-one
• DTXSID00165961
• 9H-Xanthen-9-one, 2-(2-(3,4-dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl)-1,4,8-trihydroxy-6-methoxy-
• 2-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)chromen-8-yl)-1,4,8-trihydroxy-6-methoxyxanthen-9-one
• RefChem:909114
• DTXCID6088452
• 2-(2-(3,4-Dihydroxyphenyl)-6-beta-D-glucopyranosyl-5,7-dihydroxy-4-oxo-4H-1-benzopyran-8-yl)-1,4,8-trihydroxy-6-methoxy-9H-xanthen-9-one
• CHEMBL504840
• SCHEMBL30937337
• BDBM50412092
• Q27135145
• (1S)-1,5-anhydro-1-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-8-(1,4,8-trihydroxy-6-methoxy-9-oxo-9H-xanthen-2-yl)-4H-chromen-6-yl]-D-glucitol
• 1,5,8-Trihydroxy-3-methoxy-7-(5',7',3'',4''-tetrahydroxy-6'-C-beta-D-glucopyranosyl-4'-oxy-8'-flavyl)xanthone
• 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]chromen-8-yl]-1,4,8-trihydroxy-6-methoxy-xanthen-9-one

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	99.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.03%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.63%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.19%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.46%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.09%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.88%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.17%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.52%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.30%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.72%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.02%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.16%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.52%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	86.33%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.32%	99.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.47%	95.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.20%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	84.79%	93.31%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.14%	91.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.20%	97.28%
CHEMBL4208	P20618	Proteasome component C5	81.04%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.94%	94.45%
CHEMBL3194	P02766	Transthyretin	80.88%	90.71%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	80.15%	88.00%

Plants that contains it

• Swertia franchetiana

Cross-Links

• PubChem: 5464386
• NPASS: NPC324742
• ChEMBL: CHEMBL504840
• LOTUS: LTS0072266
• wikiData: Q27135145