[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-methoxy-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]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate

Details

• Internal ID: cf23f126-9a58-483e-aeb3-0ed40282a4d8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[[(1S,2S,4S,6S,7S,8R,9S,12S,13R,16S)-6-methoxy-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]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
• InChI: InChI=1S/C48H78O19/c1-21(19-61-43-40(57)38(55)35(52)31(18-49)64-43)10-15-48(59-7)22(2)33-30(67-48)17-29-27-9-8-25-16-26(11-13-46(25,5)28(27)12-14-47(29,33)6)63-45-42(39(56)36(53)32(65-45)20-60-24(4)50)66-44-41(58)37(54)34(51)23(3)62-44/h8,21-23,26-45,49,51-58H,9-20H2,1-7H3/t21-,22+,23+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43-,44+,45-,46+,47+,48+/m1/s1
• InChI Key: RGUBYUNNIQRTJT-BKMWGGSRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₉
• Molecular Weight: 959.10 g/mol
• Exact Mass: 958.51373025 g/mol
• Topological Polar Surface Area (TPSA): 282.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.69%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.70%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.70%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.98%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.96%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.63%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.48%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.38%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.08%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.06%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.43%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.12%	94.08%
CHEMBL5255	O00206	Toll-like receptor 4	88.95%	92.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.57%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.37%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.09%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.78%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.49%	95.89%
CHEMBL5028	O14672	ADAM10	84.35%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.86%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.68%	99.17%
CHEMBL1914	P06276	Butyrylcholinesterase	83.07%	95.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.02%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.85%	96.00%
CHEMBL1937	Q92769	Histone deacetylase 2	82.16%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.41%	96.90%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.04%	98.05%
CHEMBL237	P41145	Kappa opioid receptor	81.03%	98.10%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.75%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.07%	85.14%

Plants that contains it

• Cardiocrinum cordatum

Cross-Links

• PubChem: 162894059
• LOTUS: LTS0104802
• wikiData: Q105236095