[6-[2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Details

• Internal ID: 81a9b94d-88a1-4187-99c9-b2fb4f6c1755
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2
• InChI Key: FMQQLXJREAGPHS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₄O₁₆
• Molecular Weight: 616.50 g/mol
• Exact Mass: 616.10643467 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.00

Synonyms

• FT-0775715

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	99.65%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	98.82%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	97.69%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.80%	89.00%
CHEMBL3194	P02766	Transthyretin	95.48%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.70%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.19%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.96%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.80%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.12%	95.17%
CHEMBL2581	P07339	Cathepsin D	91.10%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.83%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.45%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.23%	95.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.07%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.64%	94.42%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.50%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.98%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	83.36%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.35%	97.09%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.01%	80.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.68%	99.23%
CHEMBL4208	P20618	Proteasome component C5	81.54%	90.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.79%	80.78%
CHEMBL1900	P15121	Aldose reductase	80.35%	92.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.25%	94.33%

Plants that contains it

• Dasiphora fruticosa
• Erodium cicutarium
• Eucalyptus consideniana
• Eucalyptus cypellocarpa
• Eucalyptus ovata
• Eugenia selloi
• Excoecaria agallocha
• Geranium tuberosum
• Melastoma malabathricum
• Pemphis acidula
• Pleroma semidecandrum
• Quercus ilex
• Quercus laurifolia
• Sanguisorba minor
• Sclerocarya birrea
• Tellima grandiflora
• Triplaris cumingiana

Cross-Links

• PubChem: 14055723
• LOTUS: LTS0144203
• wikiData: Q104997982