Desglucouzarin

Details

• Internal ID: 5d4ce361-003b-481b-b308-0cd7511d0035
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[14-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CC(=O)OC5)O)C)OC6C(C(C(C(O6)CO)O)O)O
• InChI: InChI=1S/C29H44O9/c1-27-8-5-17(37-26-25(34)24(33)23(32)21(13-30)38-26)12-16(27)3-4-20-19(27)6-9-28(2)18(7-10-29(20,28)35)15-11-22(31)36-14-15/h11,16-21,23-26,30,32-35H,3-10,12-14H2,1-2H3
• InChI Key: CMHWMOGWFZWDMR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₉
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.29853298 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 1.60

Synonyms

• 6877-82-3
• DESGLUCOUZARIN K015
• 3-(Hexopyranosyloxy)-14-hydroxycard-20(22)-enolide
• DTXSID00313788
• 17059-16-4
• NSC277288
• NSC-277288

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	98.58%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.93%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.81%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.59%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.10%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.70%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.45%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.98%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.94%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.98%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.84%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.39%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	85.14%	92.50%
CHEMBL2581	P07339	Cathepsin D	84.99%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.67%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.74%	93.04%

Plants that contains it

• Asclepias albicans
• Asclepias asperula subsp. capricornu
• Asclepias curassavica
• Asclepias linaria
• Asclepias subulata
• Calotropis procera
• Coronilla scorpioides
• Digitalis lanata
• Gomphocarpus sinaicus
• Speirantha gardenii

Cross-Links

• PubChem: 321971
• LOTUS: LTS0071158
• wikiData: Q82065051