beta-D-Glucopyranoside, (3beta,7beta,9beta,10alpha,16beta)-7-hydroxy-9-methyl-3-(beta-D-xylopyranosyloxy)-19-norlanosta-5,24-dien-16-yl, 4-acetate

Details

• Internal ID: 3586135a-7b57-4c1a-a1a5-3a5d22d81ecd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: [4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-hydroxy-4,4,9,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]oxan-3-yl] acetate
• InChI: InChI=1S/C43H70O13/c1-21(2)11-10-12-22(3)31-28(54-39-35(51)33(49)36(53-23(4)45)29(19-44)55-39)18-43(9)37-26(46)17-25-24(41(37,7)15-16-42(31,43)8)13-14-30(40(25,5)6)56-38-34(50)32(48)27(47)20-52-38/h11,17,22,24,26-39,44,46-51H,10,12-16,18-20H2,1-9H3
• InChI Key: TZFLXDBCBUACKU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₀O₁₃
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.48164228 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 3.70

Synonyms

• DTXSID301104026
• 16-3-O-beta-D-Xylopyranoside-16-O-(4,6-di-O-acetyl)-beta-D-glucopuranoside
• 138995-51-4
• beta-D-Glucopyranoside, (3beta,7beta,9beta,10alpha,16beta)-7-hydroxy-9-methyl-3-(beta-D-xylopyranosyloxy)-19-norlanosta-5,24-dien-16-yl, 4-acetate

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	98.87%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.56%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.45%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.93%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.63%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.03%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.91%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.82%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.65%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	84.86%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.75%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.75%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.66%	86.92%
CHEMBL5028	O14672	ADAM10	83.78%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	83.68%	94.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.58%	92.88%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.52%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.87%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	81.77%	92.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.63%	97.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.46%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.45%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.11%	94.08%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.83%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.63%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.45%	91.07%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.01%	92.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131751588
• LOTUS: LTS0190419
• wikiData: Q104397826