[(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate

Details

• Internal ID: dd344014-b85f-4811-89a3-6f7bb50f0098
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate
• InChI: InChI=1S/C50H80O20/c1-22(52)64-37-26(56)20-63-43(38(37)65-23(2)53)68-30-11-13-50-21-49(50)15-14-46(7)39(48(9)12-10-31(69-48)45(5,6)70-42-36(61)34(59)33(58)28(18-51)67-42)24(54)17-47(46,8)29(49)16-27(40(50)44(30,3)4)66-41-35(60)32(57)25(55)19-62-41/h24-43,51,54-61H,10-21H2,1-9H3/t24-,25+,26+,27-,28+,29-,30-,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,42-,43-,46+,47-,48+,49-,50+/m0/s1
• InChI Key: XELJHBPJGYZIGB-UVKXUZHFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₀O₂₀
• Molecular Weight: 1001.20 g/mol
• Exact Mass: 1000.52429494 g/mol
• Topological Polar Surface Area (TPSA): 299.00 Ų
• XlogP: 0.90

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.90%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.94%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.67%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.58%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.35%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.95%	96.95%
CHEMBL259	P32245	Melanocortin receptor 4	90.88%	95.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.94%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	88.48%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.18%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	87.55%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.36%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.34%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	86.15%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.00%	97.14%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.68%	82.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.57%	91.07%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.14%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.00%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.79%	95.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.67%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.14%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.76%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.41%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.29%	92.62%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.63%	96.21%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.34%	91.03%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.26%	94.62%
CHEMBL237	P41145	Kappa opioid receptor	80.18%	98.10%

Plants that contains it

• Astragalus armatus

Cross-Links

• PubChem: 162938395
• LOTUS: LTS0093494
• wikiData: Q105326413