[(2S,3S,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Details

• Internal ID: c8edbb1b-c626-48eb-b7a0-f2420f74fd53
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2S,3S,4R,5S,6S)-6-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC4C(C(C(C(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)OC6C(C(C(C(O6)COC(=O)C)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)COC(=O)C)O)O)O)O
• InChI: InChI=1S/C41H52O21/c1-15(2)6-11-20-22(57-39-32(51)30(49)27(46)23(13-42)58-39)12-21(44)25-29(48)38(35(60-36(20)25)18-7-9-19(54-5)10-8-18)62-41-34(53)37(26(45)16(3)56-41)61-40-33(52)31(50)28(47)24(59-40)14-55-17(4)43/h6-10,12,16,23-24,26-28,30-34,37,39-42,44-47,49-53H,11,13-14H2,1-5H3/t16-,23-,24+,26-,27-,28-,30+,31-,32-,33+,34+,37+,39-,40+,41-/m1/s1
• InChI Key: SCGIMZSPRPPEMA-LTWUEXIQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₂O₂₁
• Molecular Weight: 880.80 g/mol
• Exact Mass: 880.30010866 g/mol
• Topological Polar Surface Area (TPSA): 320.00 Ų
• XlogP: 0.10

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	99.86%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.25%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.22%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.15%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.48%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.28%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.29%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.04%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.82%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	92.33%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.76%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.93%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.54%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.80%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.08%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.75%	95.50%
CHEMBL4208	P20618	Proteasome component C5	83.38%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.35%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.27%	94.80%
CHEMBL340	P08684	Cytochrome P450 3A4	82.67%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.59%	97.09%

Plants that contains it

• Vancouveria hexandra

Cross-Links

• PubChem: 162923135
• LOTUS: LTS0085712
• wikiData: Q105250097