[(2S,3S,4S,5R,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: cb9d5187-e135-443b-9b7a-d80a0212e4f9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(2S,3S,4S,5R,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2-[(1S,2S,3'S,4S,4'S,6S,7S,8R,9S,12S,13R,14R,16R)-3',4',16-trihydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
• InChI: InChI=1S/C50H76O23/c1-19-14-66-50(41(60)33(19)56)20(2)32-30(73-50)13-27-25-8-7-23-11-24(53)12-31(48(23,6)26(25)9-10-47(27,32)5)69-45-40(38(29(55)16-64-45)70-43-35(58)34(57)28(54)15-63-43)72-44-36(59)39(37(21(3)67-44)68-22(4)52)71-46-42(61)49(62,17-51)18-65-46/h7,20-21,24-46,51,53-62H,1,8-18H2,2-6H3/t20-,21-,24+,25+,26-,27-,28+,29-,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42-,43-,44-,45-,46-,47-,48-,49+,50-/m0/s1
• InChI Key: GABVROJQHMIKLI-VNHQRXCKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₇₆O₂₃
• Molecular Weight: 1045.10 g/mol
• Exact Mass: 1044.47773867 g/mol
• Topological Polar Surface Area (TPSA): 341.00 Ų
• XlogP: -2.80

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
CHEMBL226	P30542	Adenosine A1 receptor	98.07%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.28%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.29%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.94%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.40%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.39%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.85%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	89.65%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.40%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.10%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.06%	94.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.87%	92.88%
CHEMBL2581	P07339	Cathepsin D	84.83%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.70%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.48%	96.77%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.47%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.54%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.16%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.13%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.79%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.26%	97.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.12%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.08%	96.90%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.05%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.57%	99.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.36%	94.08%

Plants that contains it

• Helleborus orientalis

Cross-Links

• PubChem: 10942114
• LOTUS: LTS0133860
• wikiData: Q105005293