[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 6-oxopyran-3-carboxylate

Details

• Internal ID: f7843363-d32f-4083-95b3-39e8cfddc631
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 6-oxopyran-3-carboxylate
• SMILES (Canonical): C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=COC(=O)C=C5)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=COC(=O)C=C5)O)O)O)O
• InChI: InChI=1S/C27H22O14/c28-13-4-1-11(2-5-13)24-25(21(33)19-15(30)7-14(29)8-16(19)39-24)41-27-23(35)22(34)20(32)17(40-27)10-38-26(36)12-3-6-18(31)37-9-12/h1-9,17,20,22-23,27-30,32,34-35H,10H2/t17-,20-,22+,23-,27+/m1/s1
• InChI Key: JNXRDQMOOIGBMF-UFYHIZIFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₂O₁₄
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.10095537 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 1.00

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
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	98.38%	95.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.15%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.05%	89.00%
CHEMBL3194	P02766	Transthyretin	94.45%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.09%	94.00%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.50%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.20%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	88.15%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.04%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.45%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.23%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.66%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.37%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.93%	96.09%
CHEMBL3891	P07384	Calpain 1	81.62%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.87%	94.45%

Plants that contains it

• Upuna borneensis

Cross-Links

• PubChem: 163046044
• LOTUS: LTS0029603
• wikiData: Q105132175