[3-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-14-hydroxy-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: 48c8789e-ab4d-42d4-a219-2ffde47fe970
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [3-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3,4-dihydroxyoxan-2-yl]oxy-14-hydroxy-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)OC2COC(C(C2O)O)OC3CCC4(C(C3)CCC5C4CCC6(C5(CC(C6C7=CC(=O)OC7)OC(=O)C)O)C)C)O)O
• SMILES (Isomeric): CC1C(C(CC(O1)OC2COC(C(C2O)O)OC3CCC4(C(C3)CCC5C4CCC6(C5(CC(C6C7=CC(=O)OC7)OC(=O)C)O)C)C)O)O
• InChI: InChI=1S/C36H54O13/c1-17-30(40)24(38)13-28(46-17)49-26-16-45-33(32(42)31(26)41)48-21-7-9-34(3)20(12-21)5-6-23-22(34)8-10-35(4)29(19-11-27(39)44-15-19)25(47-18(2)37)14-36(23,35)43/h11,17,20-26,28-33,38,40-43H,5-10,12-16H2,1-4H3
• InChI Key: SHEGUWNJLZETIS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄O₁₃
• Molecular Weight: 694.80 g/mol
• Exact Mass: 694.35644177 g/mol
• Topological Polar Surface Area (TPSA): 191.00 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	98.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.26%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.07%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.00%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.06%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.43%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.67%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.50%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.64%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.10%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.40%	99.23%
CHEMBL4208	P20618	Proteasome component C5	87.87%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.48%	92.94%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.39%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.48%	85.14%
CHEMBL5028	O14672	ADAM10	84.33%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.14%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	83.95%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.93%	94.00%
CHEMBL2581	P07339	Cathepsin D	83.90%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.88%	93.10%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.59%	81.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.53%	94.33%

Plants that contains it

• Cryptostegia grandiflora

Cross-Links

• PubChem: 163007414
• LOTUS: LTS0273683
• wikiData: Q105252925