3-[(3S,5R,8R,9S,10R,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-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: b72b0e13-06a8-4fa5-a7f1-4e96eef1567b
• 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,10R,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10-(hydroxymethyl)-13-methyl-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)CO)O)O)OC7C(C(C(C(O7)CO)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)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C35H54O14/c1-16-30(49-32-28(42)26(40)25(39)23(13-36)48-32)27(41)29(43)31(46-16)47-19-5-9-34(15-37)18(12-19)3-4-22-21(34)6-8-33(2)20(7-10-35(22,33)44)17-11-24(38)45-14-17/h11,16,18-23,25-32,36-37,39-44H,3-10,12-15H2,1-2H3/t16-,18-,19+,20-,21+,22-,23-,25-,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+/m1/s1
• InChI Key: OFSZOCPGPLMCBG-GIBCJTLPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₄O₁₄
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.35135639 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -0.70

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	99.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.79%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.14%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.05%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.06%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.02%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.56%	97.25%
CHEMBL2581	P07339	Cathepsin D	88.53%	98.95%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.06%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.65%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.22%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.03%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.71%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.37%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.08%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.84%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.11%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.72%	92.94%
CHEMBL226	P30542	Adenosine A1 receptor	83.51%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.04%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	81.94%	92.50%

Plants that contains it

• Erysimum cheiri
• Erysimum contractum
• Erysimum crepidifolium
• Erysimum leptophyllum
• Erysimum marshallii
• Erysimum pulchellum

Cross-Links

• PubChem: 101600421
• LOTUS: LTS0216708
• wikiData: Q104252664