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

Details

• Internal ID: 9ee21e79-b1f9-4ac6-b789-d15ba32f7711
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(1R,2R,4S,7S,8R,9R,12S,13S,16S)-2,7-dihydroxy-16-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,9-dimethyl-3,6-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-13-yl]methyl acetate
• InChI: InChI=1S/C62H100O27/c1-27-52(84-44-19-37(65)53(28(2)77-44)85-47-23-41(74-11)56(31(5)81-47)88-58-51(69)50(68)49(67)42(24-63)83-58)38(66)20-45(78-27)86-54-30(4)80-48(22-40(54)73-10)87-55-29(3)79-46(21-39(55)72-9)82-34-14-17-61(26-75-32(6)64)33(18-34)12-13-36-35(61)15-16-59(7)57-43(89-62(36,59)71)25-76-60(57,8)70/h12,27-31,34-58,63,65-71H,13-26H2,1-11H3/t27-,28-,29-,30-,31-,34+,35+,36-,37+,38-,39+,40+,41-,42-,43-,44+,45+,46+,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,57+,58+,59-,60+,61-,62-/m1/s1
• InChI Key: LSSVXKVDLMLIOA-PTJXWLFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₀O₂₇
• Molecular Weight: 1277.40 g/mol
• Exact Mass: 1276.64519791 g/mol
• Topological Polar Surface Area (TPSA): 345.00 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	99.29%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.87%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.08%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.08%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.51%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.95%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.38%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.42%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.08%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.79%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.72%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.66%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.53%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.71%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.10%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.55%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.15%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.67%	96.61%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.64%	97.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.42%	94.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.22%	96.90%
CHEMBL5028	O14672	ADAM10	81.81%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.72%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.64%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.60%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101761233
• LOTUS: LTS0025853
• wikiData: Q105156747