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

Details

• Internal ID: ae8c4b47-7649-42bd-99ee-f79faaa412a1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-6-[[(1R,2S,4S,6S,7S,8S,9S,12S,13R,16S)-6,8-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C51H84O23/c1-20(19-66-44-38(60)37(59)34(56)29(17-52)70-44)9-14-50(64)23(4)51(65)31(74-50)16-28-26-8-7-24-15-25(10-12-48(24,5)27(26)11-13-49(28,51)6)69-47-43(73-46-40(62)36(58)33(55)22(3)68-46)41(63)42(30(18-53)71-47)72-45-39(61)35(57)32(54)21(2)67-45/h7,20-23,25-47,52-65H,8-19H2,1-6H3/t20-,21+,22+,23-,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-/m1/s1
• InChI Key: BFRBGRATLDMPFZ-DUPLVXHISA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₃
• Molecular Weight: 1065.20 g/mol
• Exact Mass: 1064.54033892 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: -2.50

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	98.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.14%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.03%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.73%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.98%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.10%	94.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.90%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.41%	100.00%
CHEMBL2581	P07339	Cathepsin D	90.01%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.00%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.42%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.09%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.74%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.36%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.23%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.90%	94.23%
CHEMBL2996	Q05655	Protein kinase C delta	85.08%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.69%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.29%	91.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.90%	98.05%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.76%	94.08%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.44%	98.46%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.18%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.89%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.81%	95.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.27%	92.86%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.65%	97.50%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.65%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.47%	95.71%

Plants that contains it

• Solanum americanum

Cross-Links

• PubChem: 162957972
• LOTUS: LTS0078573
• wikiData: Q104934766