[14-hydroxy-3-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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] acetate

Details

• Internal ID: 684d2db4-0701-4d26-adb9-841eef9f3554
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [14-hydroxy-3-[4-hydroxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-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] acetate
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC
• SMILES (Isomeric): CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC
• InChI: InChI=1S/C50H78O22/c1-21-44(71-36-16-30(62-6)45(22(2)66-36)72-47-43(60)41(58)39(56)33(70-47)20-64-46-42(59)40(57)38(55)32(18-51)69-46)29(53)15-35(65-21)68-26-9-11-48(4)25(14-26)7-8-28-27(48)10-12-49(5)37(24-13-34(54)63-19-24)31(67-23(3)52)17-50(28,49)61/h13,21-22,25-33,35-47,51,53,55-61H,7-12,14-20H2,1-6H3
• InChI Key: YVJAGEVXVGXXOQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₈O₂₂
• Molecular Weight: 1031.10 g/mol
• Exact Mass: 1030.49847411 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: -1.50

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	99.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.84%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.71%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.95%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.41%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.74%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.27%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.55%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	89.32%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.41%	94.00%
CHEMBL1871	P10275	Androgen Receptor	86.81%	96.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.46%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.28%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.88%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.19%	96.77%
CHEMBL5028	O14672	ADAM10	84.01%	97.50%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.97%	81.11%
CHEMBL2581	P07339	Cathepsin D	83.24%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.18%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.65%	97.25%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.37%	97.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.94%	92.62%
CHEMBL4208	P20618	Proteasome component C5	81.09%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.23%	96.90%

Plants that contains it

• Cryptostegia grandiflora

Cross-Links

• PubChem: 163034310
• LOTUS: LTS0090938
• wikiData: Q105365432