(2R,3S,4S,5S,6S)-6-[5-[3-[(2S,3S,4S,5R,6S)-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-oxochromen-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 19f50238-8f4c-4733-8382-c213f56261e6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides
• IUPAC Name: (2R,3S,4S,5S,6S)-6-[5-[3-[(2S,3S,4S,5R,6S)-3-[(2S,3R,4S,5S,6R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3S,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-oxochromen-2-yl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• InChI: InChI=1S/C57H60O34/c58-16-33-40(70)45(75)52(91-57-51(44(74)39(69)34(17-59)87-57)89-37(67)8-4-20-2-6-25(61)28(64)10-20)56(86-33)85-32-15-23-26(62)13-22(82-54-47(77)42(72)41(71)35(88-54)18-81-36(66)7-3-19-1-5-24(60)27(63)9-19)14-30(23)83-49(32)21-11-29(65)38(68)31(12-21)84-55-48(78)43(73)46(76)50(90-55)53(79)80/h1-15,33-35,39-48,50-52,54-61,63-65,68-78H,16-18H2,(H,79,80)/t33-,34+,35+,39+,40-,41+,42-,43-,44-,45-,46-,47-,48-,50+,51+,52-,54+,55+,56+,57-/m0/s1
• InChI Key: SXQVVJLKKXCRRI-JIHYTHFPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₆₀O₃₄
• Molecular Weight: 1289.10 g/mol
• Exact Mass: 1288.2965990 g/mol
• Topological Polar Surface Area (TPSA): 554.00 Ų
• XlogP: -2.70

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
CHEMBL1951	P21397	Monoamine oxidase A	99.96%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.69%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.25%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.77%	89.00%
CHEMBL3194	P02766	Transthyretin	97.59%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.62%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.69%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.18%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	91.11%	80.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.80%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.25%	83.00%
CHEMBL2581	P07339	Cathepsin D	89.40%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.37%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	87.69%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.44%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.37%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.88%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.41%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.33%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.81%	96.95%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.63%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	82.50%	92.50%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.90%	95.64%

Plants that contains it

• Anemone coronaria

Cross-Links

• PubChem: 163191887
• LOTUS: LTS0006440
• wikiData: Q105263273