(2Z)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one

Details

• Internal ID: 9d457566-590f-487f-8f3e-1930e174f571
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Aurone O-glycosides
• IUPAC Name: (2Z)-6-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3,4-dihydroxyphenyl)methylidene]-7-methoxy-1-benzofuran-3-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(C3=C(C=C2)C(=O)C(=CC4=CC(=C(C=C4)O)O)O3)OC)O)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C[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)OC)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C28H32O15/c1-10-24(43-28-22(36)20(34)19(33)17(9-29)42-28)21(35)23(37)27(39-10)41-15-6-4-12-18(32)16(40-25(12)26(15)38-2)8-11-3-5-13(30)14(31)7-11/h3-8,10,17,19-24,27-31,33-37H,9H2,1-2H3/b16-8-/t10-,17+,19+,20-,21-,22+,23+,24-,27-,28-/m0/s1
• InChI Key: BNZQYHOFJOTXQV-LGCDPPGWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₅
• Molecular Weight: 608.50 g/mol
• Exact Mass: 608.17412031 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: -0.40

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	99.96%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.31%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.54%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.05%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.98%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.72%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.01%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.97%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.81%	80.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.74%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.66%	95.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.71%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.81%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.74%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.46%	96.90%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.44%	82.67%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.12%	95.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.56%	94.00%
CHEMBL3194	P02766	Transthyretin	80.27%	90.71%

Plants that contains it

• Cyperus scariosus

Cross-Links

• PubChem: 102147935
• LOTUS: LTS0208039
• wikiData: Q104939120