[2-[5,7-Dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 77df60a1-547e-49b9-aab2-f46c9af8cbc1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
• InChI: InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3
• InChI Key: IXDHJNNHLVGCLC-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: 1.70

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	99.51%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.31%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	99.09%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.42%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.77%	98.95%
CHEMBL3194	P02766	Transthyretin	95.43%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.78%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.26%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.71%	94.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.26%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.38%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	90.25%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.23%	81.11%
CHEMBL4208	P20618	Proteasome component C5	87.72%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.41%	99.23%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	86.15%	97.53%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.11%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.39%	95.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.31%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.86%	97.36%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.51%	80.78%
CHEMBL4530	P00488	Coagulation factor XIII	80.62%	96.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.29%	87.67%

Plants that contains it

• Acacia confusa
• Diospyros japonica
• Inga laurina
• Limonium sinense
• Melaleuca quinquenervia
• Myrcia multiflora
• Syzygium samarangense

Cross-Links

• PubChem: 59386481
• LOTUS: LTS0060100
• wikiData: Q105122068