(3beta,5beta)-3-((2,6-Dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide

Details

• Internal ID: 6cbb405c-45bf-4cf3-ba94-65f902d5232f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• InChI: InChI=1S/C29H44O7/c1-16-26(32)23(30)14-25(35-16)36-19-6-9-27(2)18(13-19)4-5-22-21(27)7-10-28(3)20(8-11-29(22,28)33)17-12-24(31)34-15-17/h12,16,18-23,25-26,30,32-33H,4-11,13-15H2,1-3H3/t16-,18-,19+,20-,21+,22-,23+,25+,26-,27+,28-,29+/m1/s1
• InChI Key: NQOMDNMTNVQXRR-WQLPVBBFSA-N
• Popularity: 28 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₇
• Molecular Weight: 504.70 g/mol
• Exact Mass: 504.30870374 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 2.50

Synonyms

• 18404-43-8
• 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• 3-((3S,5R,8R,9S,10S,13R,14S,17R)-3-((2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one
• Card-20(22)-enolide, 3-((2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3beta,5beta)-
• RefChem:906002
• (3beta,5beta)-3-((2,6-Dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide
• Evatromonoside
• Digitoxigenin Mono-b-D-digitoxoside
• Digitoxigenin Monodigitoxoside;
• R83CK7MGW3
• (5beta)-3beta-[(2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide
• 3ss-[(2,6-Dideoxy-ss-D-ribo-hexopyranosyl)oxy]-14-hydroxy-5ss-card-20(22)-enolide; Evatromonoside; (3ss,5ss)-3-[(2,6-Dideoxy-ss-D-ribo-hexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide; 2,6-Dideoxy-ss-D-ribo-hexopyranoside-digitoxigenin-3; 2,6-Dideoxy-ss-D-ribo-hexopyranoside Digitoxigenin; Digitoxigenin Digitoxoside
• CHEMBL1651624
• 3-[(3R,5R,10S,13R,14S,17R)-3-[(2R,5S)-4,5-Dihydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• NS00052169
• DIGITOXIGENIN MONO-.BETA.-D-DIGITOXOSIDE
• D-RIBO-HEXOPYRANOSIDE, DIGITOXIGENIN-3 2,6-DIDEOXY-, .BETA.-
• (3.BETA.,5.BETA.)-3-((2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXYCARD-20(22)-ENOLIDE
• 4-((1R,3AS,3BR,5AR,7S,9AS,9BS,11AR)-7-(((2R,4S,5S,6R)-4,5-DIHYDROXY-6-METHYLOXAN-2-YL)OXY)-3A-HYDROXY-9A,11A-DIMETHYL-HEXADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-1-YL)-2,5-DIHYDROFURAN-2-ONE
• CARD-20(22)-ENOLIDE, 3-((2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14-HYDROXY-, (3.BETA.,5.BETA.)-

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	97.35%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.08%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.21%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.94%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.38%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.16%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.90%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.70%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.34%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.53%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.37%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.91%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.63%	99.23%
CHEMBL1871	P10275	Androgen Receptor	84.33%	96.43%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.27%	94.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.97%	81.11%
CHEMBL2581	P07339	Cathepsin D	83.82%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.02%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.97%	97.25%
CHEMBL4208	P20618	Proteasome component C5	82.38%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.60%	97.14%
CHEMBL4040	P28482	MAP kinase ERK2	81.41%	83.82%

Plants that contains it

• Corchorus olitorius
• Digitalis obscura

Cross-Links

• PubChem: 11961867
• LOTUS: LTS0069289
• wikiData: Q104390384