[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-3-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-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: 0469e9b0-7dc7-4422-a2d7-6b90d1b45774
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: [(3S,5R,8R,9S,10S,13R,14S,16R,17R)-3-[(2R,4S,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-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)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC7C(C(C(CO7)O)OC8C(C(CO8)(CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O[C@H]8[C@@H]([C@](CO8)(CO)O)O)O
• InChI: InChI=1S/C41H62O17/c1-19-33(57-36-32(47)34(27(45)16-52-36)58-37-35(48)40(49,17-42)18-53-37)26(44)13-30(54-19)56-23-7-9-38(3)22(12-23)5-6-25-24(38)8-10-39(4)31(21-11-29(46)51-15-21)28(55-20(2)43)14-41(25,39)50/h11,19,22-28,30-37,42,44-45,47-50H,5-10,12-18H2,1-4H3/t19-,22-,23+,24+,25-,26+,27-,28-,30+,31+,32-,33-,34+,35+,36+,37+,38+,39-,40-,41+/m1/s1
• InChI Key: JIZSFIZJTYDJGJ-YSIIJDITSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₂O₁₇
• Molecular Weight: 826.90 g/mol
• Exact Mass: 826.39870051 g/mol
• Topological Polar Surface Area (TPSA): 250.00 Ų
• XlogP: -0.90

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	97.99%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.90%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.74%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	95.25%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.63%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.43%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	92.16%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	91.59%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.16%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.84%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.22%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.55%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.13%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.54%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.12%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.23%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.09%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.99%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.29%	95.17%
CHEMBL340	P08684	Cytochrome P450 3A4	84.60%	91.19%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.00%	81.11%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.99%	91.24%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.71%	95.71%
CHEMBL5028	O14672	ADAM10	82.53%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.53%	97.28%
CHEMBL5255	O00206	Toll-like receptor 4	80.15%	92.50%

Plants that contains it

• Ornithogalum nutans

Cross-Links

• PubChem: 162861399
• LOTUS: LTS0115866
• wikiData: Q105129488