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

Details

• Internal ID: dab38f03-3b7d-401a-8a06-f8b0a429d2b7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,4'S,5'S,6R,7S,8R,9S,12S,13R,16S)-4'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C51H82O22/c1-19-18-64-51(15-28(19)54)20(2)32-29(73-51)14-27-25-8-7-23-13-24(9-11-49(23,5)26(25)10-12-50(27,32)6)67-48-44(72-45-38(60)35(57)33(55)21(3)65-45)41(63)43(31(17-53)69-48)71-46-40(62)37(59)42(22(4)66-46)70-47-39(61)36(58)34(56)30(16-52)68-47/h7,19-22,24-48,52-63H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,41-,42-,43+,44+,45-,46-,47-,48+,49-,50-,51+/m0/s1
• InChI Key: ATNCTZNQQMEYIO-SQMBLUASSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₂
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.52977424 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -1.20

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	99.09%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.58%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.73%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.49%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.83%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	92.41%	95.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.50%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.15%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.05%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.95%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.33%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.24%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.94%	96.61%
CHEMBL2581	P07339	Cathepsin D	85.56%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.19%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.96%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	84.35%	94.75%
CHEMBL325	Q13547	Histone deacetylase 1	82.85%	95.92%
CHEMBL237	P41145	Kappa opioid receptor	82.32%	98.10%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.13%	91.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.06%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	81.16%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.99%	97.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.55%	85.14%

Plants that contains it

• Cestrum parqui

Cross-Links

• PubChem: 101157247
• LOTUS: LTS0048259
• wikiData: Q104667099