3-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14,16-dihydroxy-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: 8ae5a06e-7cf5-49b2-b56a-182aa7f47443
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[3-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14,16-dihydroxy-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(CC(C5C6=CC(=O)OC6)O)O)C)C)O)O)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)O)O)C)C)O)O)OC7C(C(C(C(O7)CO)O)O)O
• InChI: InChI=1S/C35H54O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-6-8-33(2)17(11-18)4-5-20-19(33)7-9-34(3)24(16-10-23(38)45-14-16)21(37)12-35(20,34)44/h10,15,17-22,24-32,36-37,39-44H,4-9,11-14H2,1-3H3
• InChI Key: LFZIFLPBRTXBQA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₄
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.35135639 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -0.80

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	98.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.75%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.11%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.52%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.07%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.04%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.17%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.27%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.68%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	86.86%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	86.65%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.38%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.10%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.97%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.96%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.40%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.84%	97.36%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.14%	93.04%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.49%	96.77%
CHEMBL1871	P10275	Androgen Receptor	81.55%	96.43%

Plants that contains it

• Digitalis lanata
• Digitalis purpurea

Cross-Links

• PubChem: 15560237
• LOTUS: LTS0138245
• wikiData: Q105151238