(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: aa07912f-4dbf-4328-a300-d88074fe6ee4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-3-O-glucuronides
• IUPAC Name: (2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-7-methoxy-4-oxochromen-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): COC1=C(C(=C2C(=C1)OC(=C(C2=O)OC3C(C(C(C(O3)C(=O)O)O)O)OC4C(C(C(C(O4)CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)C6=CC(=C(C=C6)O)O)O)O
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)C6=CC(=C(C=C6)O)O)O)O
• InChI: InChI=1S/C37H36O22/c1-53-19-10-18-22(25(46)23(19)44)26(47)31(30(54-18)13-4-6-15(40)17(42)9-13)57-37-34(29(50)28(49)32(58-37)35(51)52)59-36-33(27(48)24(45)20(11-38)55-36)56-21(43)7-3-12-2-5-14(39)16(41)8-12/h2-10,20,24,27-29,32-34,36-42,44-46,48-50H,11H2,1H3,(H,51,52)/b7-3+/t20-,24-,27+,28+,29+,32-,33-,34-,36+,37-/m1/s1
• InChI Key: LXRXCGFZDXOZBX-QGXLTDCCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₆O₂₂
• Molecular Weight: 832.70 g/mol
• Exact Mass: 832.16982277 g/mol
• Topological Polar Surface Area (TPSA): 359.00 Ų
• XlogP: 0.90

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	99.71%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.95%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.03%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.72%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.03%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.83%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.08%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.03%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.85%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.30%	94.45%
CHEMBL3194	P02766	Transthyretin	92.65%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.54%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.58%	95.64%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	89.86%	80.78%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.03%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.31%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.21%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.56%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.55%	92.62%

Plants that contains it

• Paepalanthus latipes

Cross-Links

• PubChem: 163067812
• LOTUS: LTS0147228
• wikiData: Q105159050