7-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

Details

• Internal ID: 60bbb086-ea88-4fff-aa55-55b1d32b910a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 7-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
• SMILES (Canonical): C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)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)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
• InChI: InChI=1S/C33H40O20/c34-8-18-22(40)25(43)28(46)31(49-18)52-30-27(45)24(42)20(10-36)51-33(30)53-29-26(44)23(41)19(9-35)50-32(29)47-13-5-14(38)21-15(39)7-16(48-17(21)6-13)11-1-3-12(37)4-2-11/h1-7,18-20,22-38,40-46H,8-10H2/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29+,30-,31+,32-,33+/m1/s1
• InChI Key: BBASQFOHFSQHNF-RSSRKEFGSA-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: -3.30

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	99.41%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.33%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.17%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.93%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.73%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.98%	83.57%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.93%	99.15%
CHEMBL3194	P02766	Transthyretin	91.95%	90.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.23%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	88.82%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.10%	96.21%
CHEMBL242	Q92731	Estrogen receptor beta	87.99%	98.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.60%	94.45%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.30%	95.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.39%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.85%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.45%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.41%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.59%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.99%	90.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.84%	97.28%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.65%	85.14%

Plants that contains it

• Leptostomum macrocarpum

Cross-Links

• PubChem: 163067432
• LOTUS: LTS0208954
• wikiData: Q104922604