3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one

Details

• Internal ID: 23e9125d-e283-4ae1-84e6-0156745b8164
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(1S,3R,6R,7R,10R,11S,14S,16R)-14-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CCC6C7=CC(=O)OC7)C)C)O)OC)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)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@]45[C@@H]3CC[C@]6([C@]4(O5)CC[C@@H]6C7=CC(=O)OC7)C)C)O)OC)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
• InChI: InChI=1S/C42H64O18/c1-18-34(59-37-32(50)30(48)28(46)24(58-37)17-54-36-31(49)29(47)27(45)23(15-43)57-36)35(52-4)33(51)38(55-18)56-21-6-9-39(2)20(14-21)5-11-41-25(39)8-10-40(3)22(7-12-42(40,41)60-41)19-13-26(44)53-16-19/h13,18,20-25,27-38,43,45-51H,5-12,14-17H2,1-4H3/t18-,20-,21+,22-,23-,24-,25-,27-,28-,29+,30+,31-,32-,33-,34+,35-,36-,37+,38+,39+,40-,41+,42-/m1/s1
• InChI Key: NHKSOXLLXSSPRN-BVPVVMNGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₄O₁₈
• Molecular Weight: 856.90 g/mol
• Exact Mass: 856.40926519 g/mol
• Topological Polar Surface Area (TPSA): 265.00 Ų
• XlogP: -1.60

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	99.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.61%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.21%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.02%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.68%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.24%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	91.03%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.53%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	89.18%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.85%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.66%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.58%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.39%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.25%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.06%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.35%	94.45%
CHEMBL1871	P10275	Androgen Receptor	84.67%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.40%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.10%	92.50%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.52%	81.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.61%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.80%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.60%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.56%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.37%	93.04%

Plants that contains it

• Nerium oleander

Cross-Links

• PubChem: 101630857
• LOTUS: LTS0079771
• wikiData: Q105179448