[5-[5,7-dihydroxy-4-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-2-yl]-2,3-dihydroxy-4-methylphenyl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 26ec80cd-4f16-48f9-9eb7-8ee5016323d4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: [5-[5,7-dihydroxy-4-oxo-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-2-yl]-2,3-dihydroxy-4-methylphenyl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4C)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4C)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O
• InChI: InChI=1S/C29H26O16/c1-8-12(7-17(22(37)19(8)34)44-28(41)10-3-14(32)21(36)15(33)4-10)26-27(45-29-25(40)24(39)20(35)9(2)42-29)23(38)18-13(31)5-11(30)6-16(18)43-26/h3-7,9,20,24-25,29-37,39-40H,1-2H3/t9-,20-,24+,25-,29-/m0/s1
• InChI Key: UETPEBBTEWIQAH-UTTISWERSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₆O₁₆
• Molecular Weight: 630.50 g/mol
• Exact Mass: 630.12208474 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.60

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
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.44%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	98.26%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.09%	91.11%
CHEMBL3194	P02766	Transthyretin	96.52%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.53%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.26%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.15%	95.64%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	93.55%	94.42%
CHEMBL2581	P07339	Cathepsin D	92.98%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.89%	99.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.98%	81.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.42%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.52%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.34%	83.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.99%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	87.72%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.03%	99.23%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.53%	95.78%
CHEMBL4208	P20618	Proteasome component C5	85.53%	90.00%
CHEMBL2535	P11166	Glucose transporter	85.28%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.29%	96.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.84%	93.65%
CHEMBL4530	P00488	Coagulation factor XIII	81.50%	96.00%

Plants that contains it

• Syzygium samarangense

Cross-Links

• PubChem: 162952853
• LOTUS: LTS0083376
• wikiData: Q105271141