3-[(2R,3S,4R,5S,6S)-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Details

• Internal ID: ec49b6ca-0e28-4dbe-ae7f-c579c3131be3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 3-[(2R,3S,4R,5S,6S)-6-[[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)OC[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC(=C(C=C6)O)O)O)O)O)C)O)O)O)O
• InChI: InChI=1S/C33H40O20/c1-9-19(38)23(42)25(44)32(49-9)52-29-20(39)10(2)48-31(27(29)46)47-8-17-21(40)24(43)26(45)33(51-17)53-30-22(41)18-15(37)6-12(34)7-16(18)50-28(30)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,29,31-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m1/s1
• InChI Key: MNIDWWPXTZZMMY-VGXJQLGHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₀
• Molecular Weight: 756.70 g/mol
• Exact Mass: 756.21129366 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -2.40

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	99.63%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.18%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.94%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.18%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.02%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.63%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	93.59%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.10%	95.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.22%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.42%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.48%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.03%	95.56%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.02%	80.78%
CHEMBL4208	P20618	Proteasome component C5	83.26%	90.00%
CHEMBL3194	P02766	Transthyretin	82.22%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.32%	95.78%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.30%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.16%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.26%	90.71%

Plants that contains it

• Rhamnus petiolaris

Cross-Links

• PubChem: 163186718
• LOTUS: LTS0171813
• wikiData: Q105168380