5-[[5-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid

Details

• Internal ID: e3190436-597b-4c53-a172-cdc11f286f41
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 5-[[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
• SMILES (Canonical): CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)O)OC5C(C(CO5)(CO)O)O)O)O)O
• SMILES (Isomeric): CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)OC)C4=CC(=C(C=C4)O)O)OC5C(C(CO5)(CO)O)O)O)O)O
• InChI: InChI=1S/C33H38O20/c1-32(45,8-20(38)39)9-21(40)48-10-19-23(41)25(43)28(53-31-29(44)33(46,11-34)12-49-31)30(51-19)52-27-24(42)22-17(37)6-14(47-2)7-18(22)50-26(27)13-3-4-15(35)16(36)5-13/h3-7,19,23,25,28-31,34-37,41,43-46H,8-12H2,1-2H3,(H,38,39)
• InChI Key: LBWBQACKWAITFN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₈O₂₀
• Molecular Weight: 754.60 g/mol
• Exact Mass: 754.19564360 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: -1.50

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	99.83%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.70%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.53%	89.00%
CHEMBL2581	P07339	Cathepsin D	97.17%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.75%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.84%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.47%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.46%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	94.15%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.55%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.16%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.80%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.14%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.87%	99.23%
CHEMBL220	P22303	Acetylcholinesterase	88.32%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.97%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	87.40%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	87.20%	91.19%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.65%	97.36%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.12%	86.92%
CHEMBL1951	P21397	Monoamine oxidase A	84.48%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.64%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	82.79%	92.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.70%	95.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.43%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.14%	97.28%

Plants that contains it

• Astragalus caprinus

Cross-Links

• PubChem: 73819191
• LOTUS: LTS0183298
• wikiData: Q105149671