[(3S,4R,5S,6S)-6-[4,5-dihydroxy-2-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-4,5-dihydroxyoxan-3-yl] acetate

Details

• Internal ID: 6d507f77-afa7-4ebb-84e5-83c219184802
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(3S,4R,5S,6S)-6-[4,5-dihydroxy-2-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-4,5-dihydroxyoxan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1COC(C(C1O)O)OC2=CC(=C(C=C2C3=CC(=O)C4=C(C=C(C=C4O3)OC5C(C(C(C(O5)CO)O)O)O)O)O)O
• SMILES (Isomeric): CC(=O)O[C@H]1CO[C@H]([C@H]([C@H]1O)O)OC2=CC(=C(C=C2C3=CC(=O)C4=C(C=C(C=C4O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O
• InChI: InChI=1S/C28H30O17/c1-9(30)41-20-8-40-27(25(38)23(20)36)44-17-5-13(32)12(31)4-11(17)16-6-15(34)21-14(33)2-10(3-18(21)43-16)42-28-26(39)24(37)22(35)19(7-29)45-28/h2-6,19-20,22-29,31-33,35-39H,7-8H2,1H3/t19-,20+,22-,23+,24+,25+,26-,27+,28-/m1/s1
• InChI Key: GBYRRWUDRLYBIP-CFPYPUSESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₀O₁₇
• Molecular Weight: 638.50 g/mol
• Exact Mass: 638.14829948 g/mol
• Topological Polar Surface Area (TPSA): 272.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.42%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	94.98%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	94.81%	91.49%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.61%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.96%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.45%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.30%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.42%	99.17%
CHEMBL3194	P02766	Transthyretin	88.18%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.80%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.48%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.10%	86.33%
CHEMBL4208	P20618	Proteasome component C5	84.60%	90.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.57%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.88%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.49%	96.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.32%	82.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.54%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.40%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.37%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.35%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.09%	99.23%

Plants that contains it

• Hypochaeris maculata

Cross-Links

• PubChem: 163088988
• LOTUS: LTS0064691
• wikiData: Q105267151