3-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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

Details

• Internal ID: 90c73741-a0be-411e-8534-0c889b3d4a96
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5S,8R,9S,10S,13R,14S,17S)-3-[(2S,3S,4S,5S,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@H]5C6=CC(=O)OC6)O)C)C)O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O
• InChI: InChI=1S/C35H54O13/c1-16-30(48-32-28(41)26(39)25(38)23(14-36)47-32)27(40)29(42)31(45-16)46-19-6-9-33(2)18(13-19)4-5-22-21(33)7-10-34(3)20(8-11-35(22,34)43)17-12-24(37)44-15-17/h12,16,18-23,25-32,36,38-43H,4-11,13-15H2,1-3H3/t16-,18-,19-,20-,21-,22+,23-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34+,35-/m0/s1
• InChI Key: OQZGLOBKVNEEPK-LEXCZWLRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₃
• Molecular Weight: 682.80 g/mol
• Exact Mass: 682.35644177 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 0.50

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	99.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.82%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.19%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.20%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.60%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.83%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.70%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	88.40%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.02%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.92%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	87.33%	81.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.22%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.01%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.72%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.99%	85.14%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.40%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.15%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.13%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.31%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.12%	93.04%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.91%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.00%	92.50%

Plants that contains it

• Digitalis lanata

Cross-Links

• PubChem: 163193071
• LOTUS: LTS0165675
• wikiData: Q105197329