beta-D-Glucopyranose, cyclic 4-7:6-5-((2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate)

Details

• Internal ID: f94605bc-7943-48b4-8011-7f6d1132320e
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1S,8R,13R)-1,18,19,23,23-pentahydroxy-2,5,15-trioxo-10,11-bis[(3,4,5-trihydroxybenzoyl)oxy]-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C41H30O27/c42-15-1-10(2-16(43)26(15)50)34(54)65-32-30-22(9-62-37(57)14-8-23(49)41(61)40(59,60)25(14)24-13(38(58)64-30)7-21(48)29(53)31(24)68-41)63-39(67-36(56)12-5-19(46)28(52)20(47)6-12)33(32)66-35(55)11-3-17(44)27(51)18(45)4-11/h1-8,22,25,30,32-33,39,42-48,50-53,59-61H,9H2/t22-,25?,30-,32?,33?,39?,41-/m1/s1
• InChI Key: QFJVFTCFAZSXCY-QTXLKUQUSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₃₀O₂₇
• Molecular Weight: 954.70 g/mol
• Exact Mass: 954.09744568 g/mol
• Topological Polar Surface Area (TPSA): 450.00 Ų
• XlogP: -0.30

Synonyms

• 58690-20-3
• beta-D-Glucopyranose, cyclic 4-7:6-5-((2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate)
• [pentahydroxy-trioxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 3,4,5-trihydroxybenzoate
• .beta.-D-Glucopyranose, cyclic 4.fwdarw.7:6.fwdarw.5-[(2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate] 1,2,3-tris(3,4,5-trihydroxybenzoate)

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	99.70%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.16%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	93.93%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.81%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.49%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.44%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.65%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.01%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.16%	92.94%
CHEMBL2581	P07339	Cathepsin D	87.13%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.66%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.31%	94.42%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.57%	91.07%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.08%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.48%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.28%	99.15%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.00%	85.31%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.96%	90.24%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.57%	95.17%
CHEMBL5255	O00206	Toll-like receptor 4	81.97%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.75%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.61%	92.62%
CHEMBL4208	P20618	Proteasome component C5	80.51%	90.00%

Plants that contains it

• Cornus officinalis

Cross-Links

• PubChem: 471122
• LOTUS: LTS0065112
• wikiData: Q105219605