(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 88cc5ba7-2efb-43fa-b88c-3764b2b45fef
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-5-hydroxy-4-methoxy-6-[(2R,3R,4S,6S)-4-methoxy-6-[(2R,3R,4S,6R)-4-methoxy-2-methyl-6-[[(3S,8R,9S,10R,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C48H80O20/c1-20(50)26-13-15-48(57)27-11-10-24-16-25(12-14-46(24,5)33(27)35(52)43(56)47(26,48)6)64-31-17-28(58-7)39(21(2)61-31)66-32-18-29(59-8)40(22(3)62-32)67-45-38(55)42(60-9)41(23(4)63-45)68-44-37(54)36(53)34(51)30(19-49)65-44/h10,20-23,25-45,49-57H,11-19H2,1-9H3/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+/m1/s1
• InChI Key: BTLNMUKZJKKYNI-PHLDJYKMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₂₀
• Molecular Weight: 977.10 g/mol
• Exact Mass: 976.52429494 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: -0.50

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	98.84%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.39%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.90%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.38%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.97%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.96%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.83%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	93.73%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.55%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.74%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.14%	94.23%
CHEMBL2996	Q05655	Protein kinase C delta	88.09%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.87%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.17%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.76%	89.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	83.74%	94.97%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	83.56%	92.78%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.17%	97.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.21%	92.86%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.66%	92.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.46%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.05%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.61%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.12%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.01%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162895811
• LOTUS: LTS0127624
• wikiData: Q104945713