3-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-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: 3de0358b-afcd-4530-9751-955b477d6cd2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-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(CCC5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)COCC8C(C(C(C(O8)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC[C@H]8[C@H]([C@@H]([C@H]([C@@H](O8)O)O)O)O)O)O)O
• InChI: InChI=1S/C42H66O18/c1-18-35(60-38-33(49)31(47)29(45)26(59-38)17-54-16-25-28(44)30(46)32(48)37(51)58-25)36(53-4)34(50)39(56-18)57-21-7-10-40(2)20(14-21)5-6-24-23(40)8-11-41(3)22(9-12-42(24,41)52)19-13-27(43)55-15-19/h13,18,20-26,28-39,44-52H,5-12,14-17H2,1-4H3/t18-,20-,21+,22+,23+,24-,25+,26-,28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38+,39+,40+,41-,42+/m1/s1
• InChI Key: NMBJULBBTZKKSQ-NZVJCVPYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₈
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.42491525 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: -2.20

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	99.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.80%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.30%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.18%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.96%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.55%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.75%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.68%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.46%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.63%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.23%	92.94%
CHEMBL1871	P10275	Androgen Receptor	89.65%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.88%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.22%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.21%	97.36%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.66%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.51%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.45%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.18%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	83.79%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.22%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.75%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.30%	99.23%

Plants that contains it

• Adenium obesum

Cross-Links

• PubChem: 162882118
• LOTUS: LTS0012123
• wikiData: Q105181686