[14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] formate

Details

• Internal ID: a5e1551c-afee-4c02-9c9a-f0acd8cd6ef9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [14-hydroxy-3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] formate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC=O)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC=O)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
• InChI: InChI=1S/C37H56O15/c1-17-31(52-33-29(43)28(42)27(41)24(14-38)51-33)32(46-4)30(44)34(49-17)50-20-7-9-35(2)19(12-20)5-6-22-21(35)8-10-36(3)26(18-11-25(40)47-15-18)23(48-16-39)13-37(22,36)45/h11,16-17,19-24,26-34,38,41-45H,5-10,12-15H2,1-4H3
• InChI Key: SVNMSAUVRSRHGA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₆O₁₅
• Molecular Weight: 740.80 g/mol
• Exact Mass: 740.36192108 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 0.30

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	98.69%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.67%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.83%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.10%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.43%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.54%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.28%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.87%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.70%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.29%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	85.43%	94.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.34%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.86%	96.00%
CHEMBL1871	P10275	Androgen Receptor	84.80%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.42%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.03%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.96%	94.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.47%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.54%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.26%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.79%	92.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.80%	90.24%

Plants that contains it

• Digitalis lanata

Cross-Links

• PubChem: 78066389
• LOTUS: LTS0256889
• wikiData: Q105262257