6-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one

Details

• Internal ID: c9b44c55-78f5-424b-bab3-00e700bb3998
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides
• IUPAC Name: 6-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
• SMILES (Canonical): COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)OC5C(C(CO5)(CO)O)O
• SMILES (Isomeric): COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@](CO5)(CO)O)O
• InChI: InChI=1S/C27H30O14/c1-37-15-7-16-18(13(31)6-14(39-16)11-2-4-12(30)5-3-11)21(33)19(15)23-24(22(34)20(32)17(8-28)40-23)41-26-25(35)27(36,9-29)10-38-26/h2-7,17,20,22-26,28-30,32-36H,8-10H2,1H3/t17-,20+,22+,23+,24-,25-,26+,27-/m1/s1
• InChI Key: ACQJLHGCCNJDOD-XDGYSQEVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₄
• Molecular Weight: 578.50 g/mol
• Exact Mass: 578.16355563 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -0.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.15%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.90%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.73%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.20%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.63%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.39%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.90%	97.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.18%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.84%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.02%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.41%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.26%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.24%	96.21%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.07%	97.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.71%	99.23%
CHEMBL220	P22303	Acetylcholinesterase	82.90%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.82%	95.83%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.81%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.00%	96.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.86%	83.57%
CHEMBL4530	P00488	Coagulation factor XIII	81.84%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.01%	96.09%

Plants that contains it

• Abrus precatorius

Cross-Links

• PubChem: 162821301
• LOTUS: LTS0053045
• wikiData: Q104909236