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

Details

• Internal ID: 13eb0048-3b0f-4044-aae6-0ae008410828
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(1R,2S,4S,6Z,7S,8R,9S,12S,13S,16S,18S)-7-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C51H84O22/c1-20(18-65-46-41(62)38(59)34(55)29(17-52)71-46)7-10-31-51(6,64)44-28(70-31)16-27-25-9-8-23-15-24(11-13-49(23,4)26(25)12-14-50(27,44)5)69-48-43(73-47-42(63)37(58)33(54)22(3)68-47)39(60)35(56)30(72-48)19-66-45-40(61)36(57)32(53)21(2)67-45/h10,20-30,32-48,52-64H,7-9,11-19H2,1-6H3/b31-10-/t20-,21+,22+,23+,24+,25-,26+,27+,28+,29-,30-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45-,46-,47+,48-,49+,50+,51-/m1/s1
• InChI Key: MIFIATANNUYFKT-WOHWLDBSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₂
• Molecular Weight: 1049.20 g/mol
• Exact Mass: 1048.54542430 g/mol
• Topological Polar Surface Area (TPSA): 346.00 Ų
• XlogP: -1.00

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	98.65%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.48%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.19%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.32%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	91.25%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.11%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.75%	92.86%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.57%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	86.73%	93.18%
CHEMBL2996	Q05655	Protein kinase C delta	86.54%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.19%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.12%	96.21%
CHEMBL1871	P10275	Androgen Receptor	84.48%	96.43%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.93%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	83.61%	98.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.24%	96.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.19%	93.04%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.82%	98.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.76%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.30%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.52%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	80.28%	91.49%

Plants that contains it

• Smilax riparia

Cross-Links

• PubChem: 163006163
• LOTUS: LTS0213578
• wikiData: Q105164619