2-[(alphaZ)-3,4-Dihydroxybenzylidene]-6-(2-O,4-O,6-O-triacetyl-beta-D-glucopyranosyloxy)-7-hydroxybenzofuran-3(2H)-one

Details

• Internal ID: 8248ef97-8797-487a-a271-3f9607fa9d03
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Aurone O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-6-[[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-3-oxo-1-benzofuran-6-yl]oxy]-4-hydroxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2=C(C3=C(C=C2)C(=O)C(=CC4=CC(=C(C=C4)O)O)O3)O)OC(=O)C)O)OC(=O)C
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=O)/C(=C/C4=CC(=C(C=C4)O)O)/O3)O)OC(=O)C)O)OC(=O)C
• InChI: InChI=1S/C27H26O14/c1-11(28)36-10-20-25(37-12(2)29)23(35)26(38-13(3)30)27(41-20)40-18-7-5-15-21(33)19(39-24(15)22(18)34)9-14-4-6-16(31)17(32)8-14/h4-9,20,23,25-27,31-32,34-35H,10H2,1-3H3/b19-9-/t20-,23+,25-,26-,27-/m1/s1
• InChI Key: NINVIEQDXJUHKJ-UOKQHCMCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₆O₁₄
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.13225550 g/mol
• Topological Polar Surface Area (TPSA): 205.00 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
CHEMBL1951	P21397	Monoamine oxidase A	99.99%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.86%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.87%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.76%	86.33%
CHEMBL3194	P02766	Transthyretin	88.67%	90.71%
CHEMBL4208	P20618	Proteasome component C5	88.02%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.71%	99.17%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.78%	80.78%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.57%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.41%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.35%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.98%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.22%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.91%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	81.82%	95.93%
CHEMBL340	P08684	Cytochrome P450 3A4	81.19%	91.19%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.71%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	80.71%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.22%	94.45%

Plants that contains it

• Achillea nana
• Aconitum napellus
• Astragalus bisulcatus
• Baccharoides lasiopus
• Bidens pilosa
• Boenninghausenia albiflora
• Bothriocline ripensis
• Brachyglottis bidwillii
• Calea lantanoides
• Chromolaena odorata
• Cibotium barometz
• Coronilla cretica
• Drosera indica
• Drummondita hassellii
• Ephedra distachya
• Flindersia xanthoxyla
• Galium mollugo
• Gardenia imperialis
• Gomesa radicans
• Grindelia scorzonerifolia
• Lepidium graminifolium
• Lonchocarpus atropurpureus
• Pinus flexilis
• Psilotum nudum
• Rydingia limbata
• Senegalia mellifera
• Typha latifolia
• Uncaria sterrophylla
• Vicia amoena

Cross-Links

• PubChem: 10674637
• NPASS: NPC115951
• LOTUS: LTS0162260
• wikiData: Q105179910