6'-O-p-Hydroxybenzoylcatalposide

Details

• Internal ID: e91b3fb6-e8e7-426e-88e7-560e08fbb0df
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
• InChI: InChI=1S/C29H30O14/c30-12-29-19-17(23(24(29)43-29)41-26(37)14-3-7-16(32)8-4-14)9-10-38-27(19)42-28-22(35)21(34)20(33)18(40-28)11-39-25(36)13-1-5-15(31)6-2-13/h1-10,17-24,27-28,30-35H,11-12H2/t17-,18-,19-,20-,21+,22-,23+,24+,27+,28+,29-/m1/s1
• InChI Key: ZWTYXFQSLOFTCY-SKVSVBPGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₀O₁₄
• Molecular Weight: 602.50 g/mol
• Exact Mass: 602.16355563 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 0.00

Synonyms

• 355143-38-3
• [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-5-(4-hydroxybenzoyl)oxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]oxan-2-yl]methyl 4-hydroxybenzoate
• 6/'-O-p-Hydroxybenzoylcatalposide
• AKOS040761217
• FS-9791
• -D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-[(4-hydroxybenzoyl)oxy]-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, 6-(4-hydroxybenzoate)

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	96.29%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.26%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.44%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.88%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.91%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.84%	83.57%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	88.24%	94.97%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.90%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.73%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.97%	99.17%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.67%	94.23%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	86.19%	89.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.15%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.95%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.33%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.01%	95.83%
CHEMBL226	P30542	Adenosine A1 receptor	84.67%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	84.51%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.00%	96.21%
CHEMBL3194	P02766	Transthyretin	83.34%	90.71%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	82.71%	93.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.60%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.01%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.77%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.39%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.35%	96.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.33%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.32%	96.90%

Plants that contains it

• Catalpa ovata

Cross-Links

• PubChem: 10698848
• LOTUS: LTS0078943
• wikiData: Q105385228