3-[(3S,5R,8R,9S,10S,13R,14S)-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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: 10e8ce6d-182b-445b-99d2-0a7d38939c2b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S)-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-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• InChI: InChI=1S/C36H54O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h9,13,17,19-20,22-24,26-33,37,39-43H,5-8,10-12,14-16H2,1-4H3/t17-,19-,20+,22+,23-,24-,26-,27+,28-,29-,30-,31-,32+,33+,34+,35-,36+/m1/s1
• InChI Key: ZDSODPJBPQPOSB-DRWYUEOQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₄O₁₃
• Molecular Weight: 694.80 g/mol
• Exact Mass: 694.35644177 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: 0.80

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	98.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.32%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.61%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.30%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	94.83%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.10%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.72%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.47%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	89.27%	94.75%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL1871	P10275	Androgen Receptor	87.73%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.94%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.33%	96.21%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.53%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.79%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.25%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.90%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.74%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.74%	92.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.51%	94.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.27%	96.61%

Plants that contains it

• Adenium obesum

Cross-Links

• PubChem: 23259013
• LOTUS: LTS0066967
• wikiData: Q105372679