(1S,2S,4S,5'R,6R,7S,8R,9S,11S,12S,13R,16S,20S)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-11,20-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one

Details

• Internal ID: b2f19e38-5b83-4227-8f7e-588b9fdb2ff2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1S,2S,4S,5'R,6R,7S,8R,9S,11S,12S,13R,16S,20S)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-11,20-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-10-one
• InChI: InChI=1S/C51H80O23/c1-17-8-11-51(65-16-17)18(2)29-26(74-51)14-24-28-25(53)13-22-12-23(9-10-49(22,6)30(28)33(56)44(64)50(24,29)7)69-48-43(73-46-38(61)35(58)32(55)20(4)67-46)40(63)42(27(15-52)70-48)72-47-39(62)36(59)41(21(5)68-47)71-45-37(60)34(57)31(54)19(3)66-45/h13,17-21,23-43,45-48,52-63H,8-12,14-16H2,1-7H3/t17-,18+,19+,20+,21+,23+,24+,25-,26+,27-,28-,29+,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,45+,46+,47+,48-,49+,50+,51-/m1/s1
• InChI Key: JWNIGTXBECBGAM-UBFNKFHOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₀O₂₃
• Molecular Weight: 1061.20 g/mol
• Exact Mass: 1060.50903879 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: -3.10

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.60%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.75%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.92%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.78%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.33%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.83%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.90%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.22%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.54%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.60%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.58%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	86.72%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	86.72%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.61%	94.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.39%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.11%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.19%	95.56%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.74%	94.50%
CHEMBL3401	O75469	Pregnane X receptor	81.72%	94.73%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.58%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.67%	92.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.04%	91.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162854195
• LOTUS: LTS0157230
• wikiData: Q105136236