(2S,3S,4S,5R,6S)-6-[2-[4-[(2S,3R,4S,5S,6R)-6-(3-carboxypropanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 3d946bbf-ab86-4c35-9c42-92d7975997fc
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[4-[(2S,3R,4S,5S,6R)-6-(3-carboxypropanoyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)OC5C(C(C(C(O5)COC(=O)CCC(=O)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CCC(=O)O)O)O)O
• InChI: InChI=1S/C31H32O19/c32-14-7-13(47-31-27(42)24(39)25(40)28(50-31)29(43)44)8-17-21(14)15(33)9-16(48-17)11-1-3-12(4-2-11)46-30-26(41)23(38)22(37)18(49-30)10-45-20(36)6-5-19(34)35/h1-4,7-9,18,22-28,30-32,37-42H,5-6,10H2,(H,34,35)(H,43,44)/t18-,22-,23+,24+,25+,26-,27-,28+,30-,31-/m1/s1
• InChI Key: KJWXNEVIHJTDHZ-WCIWHJIHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₂O₁₉
• Molecular Weight: 708.60 g/mol
• Exact Mass: 708.15377879 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: -1.20

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	99.38%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.50%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.44%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.57%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	95.41%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.85%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.07%	99.17%
CHEMBL3194	P02766	Transthyretin	92.65%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.33%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.84%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.16%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.03%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.93%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	87.37%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.25%	95.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.03%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.64%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.93%	91.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.79%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.98%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	83.94%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	83.75%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.56%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.32%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.50%	92.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.76%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.02%	95.89%

Plants that contains it

• Centaurea cyanus

Cross-Links

• PubChem: 102317646
• LOTUS: LTS0190146
• wikiData: Q105142025