16-[5-[3,4-Dihydroxy-5-[4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,5,6-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

Details

• Internal ID: 32b6baef-923a-4629-9c5b-4e91d6c5de62
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 16-[5-[3,4-dihydroxy-5-[4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,5,6-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
• InChI: InChI=1S/C56H90O27/c1-20-8-11-56(72-19-20)21(2)35-30(83-56)13-27-25-7-6-23-12-24(9-10-54(23,4)26(25)14-34(62)55(27,35)5)74-51-41(68)38(65)44(31(16-57)75-51)78-52-42(69)39(66)45(32(17-58)76-52)80-53-47(81-49-29(61)15-28(60)48(71)82-49)43(70)46(33(18-59)77-53)79-50-40(67)37(64)36(63)22(3)73-50/h20-33,35-53,57-61,63-71H,6-19H2,1-5H3
• InChI Key: IFJUVMQPFHUIKX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₀O₂₇
• Molecular Weight: 1195.30 g/mol
• Exact Mass: 1194.56694759 g/mol
• Topological Polar Surface Area (TPSA): 411.00 Ų
• XlogP: -3.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.16%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.37%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.29%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.09%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.35%	86.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.82%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.36%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.87%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	86.72%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.66%	92.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.18%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.63%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.53%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.58%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.54%	93.04%
CHEMBL1951	P21397	Monoamine oxidase A	82.54%	91.49%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.44%	95.83%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.43%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.20%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.04%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	81.77%	95.93%
CHEMBL233	P35372	Mu opioid receptor	81.33%	97.93%
CHEMBL2581	P07339	Cathepsin D	81.25%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.03%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	80.62%	94.73%
CHEMBL237	P41145	Kappa opioid receptor	80.59%	98.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.40%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.07%	95.89%

Plants that contains it

• Agave americana

Cross-Links

• PubChem: 163023499
• LOTUS: LTS0198201
• wikiData: Q105112216