[(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate

Details

• Internal ID: 292e2255-c196-4a06-bd3a-1adf2e9e928d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,6-dihydroxy-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
• SMILES (Canonical): C1=CC=C(C=C1)C(=O)OCC2C(C(C(C(O2)OC3C(C(C(OC3OC4=C(C(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(C(=C5C(=C4)OC(=CC5=O)C6=CC(=C(C=C6)O)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C34H34O18/c35-11-21-25(40)29(44)31(52-33-30(45)28(43)26(41)22(51-33)12-47-32(46)13-4-2-1-3-5-13)34(50-21)49-20-10-19-23(27(42)24(20)39)17(38)9-18(48-19)14-6-7-15(36)16(37)8-14/h1-10,21-22,25-26,28-31,33-37,39-45H,11-12H2/t21-,22-,25-,26-,28+,29+,30-,31-,33+,34-/m1/s1
• InChI Key: HIPYXRMHVZKRLC-BHGGZWEWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₄O₁₈
• Molecular Weight: 730.60 g/mol
• Exact Mass: 730.17451423 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 0.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.43%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.89%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.14%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.94%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.63%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.91%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.58%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.43%	83.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.36%	95.64%
CHEMBL220	P22303	Acetylcholinesterase	89.80%	94.45%
CHEMBL3194	P02766	Transthyretin	87.93%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.94%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.20%	95.50%
CHEMBL3891	P07384	Calpain 1	86.06%	93.04%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	85.84%	89.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.18%	99.15%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.83%	96.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.74%	95.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.72%	83.57%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.52%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.28%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.70%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.13%	95.56%

Plants that contains it

• Globularia bisnagarica

Cross-Links

• PubChem: 102285489
• LOTUS: LTS0122049
• wikiData: Q105028960