Rhodexoside

Details

• Internal ID: 16c36574-bb6c-48b5-b26b-fd2fb0fb1243
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5R,8S,9S,10S,11R,13R,14S,17R)-3-[(2R,3R,4S,5R,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-11,14-dihydroxy-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)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)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]3[C@@H](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C35H54O14/c1-15-30(49-32-28(42)26(40)25(39)22(13-36)48-32)27(41)29(43)31(46-15)47-18-6-8-33(2)17(11-18)4-5-20-24(33)21(37)12-34(3)19(7-9-35(20,34)44)16-10-23(38)45-14-16/h10,15,17-22,24-32,36-37,39-44H,4-9,11-14H2,1-3H3/t15-,17-,18+,19-,20+,21-,22-,24-,25-,26+,27+,28-,29-,30+,31+,32+,33+,34-,35+/m1/s1
• InChI Key: JSZSULSFHPSNTE-OSUGLFFKSA-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

• 39007-98-2
• Card-20(22)-enolide, 3-((6-deoxy-4-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy)-11,14-dihydroxy-, (3beta,5beta,11alpha)-

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	99.20%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.72%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.44%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.00%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.71%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.64%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.32%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	92.68%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.77%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.10%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.02%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.70%	92.94%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.71%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.51%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.41%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.83%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.82%	96.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	84.59%	91.38%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.79%	81.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.97%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	81.13%	92.50%
CHEMBL1937	Q92769	Histone deacetylase 2	80.93%	94.75%

Plants that contains it

• Dipcadi glaucum
• Ornithogalum arcuatum

Cross-Links

• PubChem: 123131910
• LOTUS: LTS0151006
• wikiData: Q105134677