[(2R,3R,4S,6R)-3-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8S,9R,10S,13R,14S,17R)-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-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate

Details

• Internal ID: 76157858-6502-42d3-a32e-5c1b3029645e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(2R,3R,4S,6R)-3-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[(2R,3S,4S,6R)-4-hydroxy-6-[[(3S,5R,8S,9R,10S,13R,14S,17R)-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-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-4-yl] acetate
• InChI: InChI=1S/C43H66O14/c1-21-38(48)33(54-24(4)44)19-37(51-21)57-40-23(3)53-36(18-32(40)46)56-39-22(2)52-35(17-31(39)45)55-27-9-12-41(5)26(16-27)7-8-30-29(41)10-13-42(6)28(11-14-43(30,42)49)25-15-34(47)50-20-25/h15,21-23,26-33,35-40,45-46,48-49H,7-14,16-20H2,1-6H3/t21-,22-,23-,26-,27+,28-,29-,30+,31+,32+,33+,35+,36-,37-,38-,39-,40-,41+,42-,43+/m1/s1
• InChI Key: HPMZBILYSWLILX-PWXOEXGASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₆O₁₄
• Molecular Weight: 807.00 g/mol
• Exact Mass: 806.44525677 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: 2.80

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	98.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.22%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.50%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.97%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.06%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.56%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.22%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.91%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.38%	96.77%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.93%	81.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.43%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.23%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.81%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.89%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.85%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.59%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.31%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.17%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.68%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.47%	95.89%
CHEMBL5028	O14672	ADAM10	82.43%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	82.19%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.59%	97.14%

Plants that contains it

• Digitalis obscura

Cross-Links

• PubChem: 163061211
• LOTUS: LTS0136622
• wikiData: Q105031768