(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,4S,4'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidene-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 7e2c98ec-2b17-48f2-a49b-8467b01832e9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,4S,4'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidene-4'-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C44H68O18/c1-17-15-56-44(13-27(17)58-40-37(54)35(52)33(50)28(14-45)59-40)18(2)30-26(62-44)12-24-22-7-6-20-10-21(46)11-29(43(20,5)23(22)8-9-42(24,30)4)60-41-38(32(49)25(47)16-55-41)61-39-36(53)34(51)31(48)19(3)57-39/h6,18-19,21-41,45-54H,1,7-16H2,2-5H3/t18-,19-,21+,22+,23-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43-,44+/m0/s1
• InChI Key: GFEOATCFBSBROP-RSLBLUKDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₁₈
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.44056532 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: -1.30

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	98.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.78%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.84%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.62%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.74%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.39%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.67%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.58%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.11%	92.88%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.75%	94.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	86.54%	94.50%
CHEMBL1937	Q92769	Histone deacetylase 2	85.80%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.75%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.33%	92.94%
CHEMBL1871	P10275	Androgen Receptor	84.48%	96.43%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.56%	91.24%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.13%	96.61%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.99%	97.53%
CHEMBL3401	O75469	Pregnane X receptor	82.84%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.73%	98.95%
CHEMBL5028	O14672	ADAM10	81.54%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.88%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.62%	95.50%

Plants that contains it

• Ruscus colchicus

Cross-Links

• PubChem: 162887746
• LOTUS: LTS0026558
• wikiData: Q105007500