(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,6S)-6-[(2S,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(1R,4S,5R,7R,8R,13R,14R,16S,19S,22R)-7,14-dihydroxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docos-10-en-8-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: f8e631de-81c4-4f30-90be-64d391622fe7
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,6S)-6-[(2S,3R,4R,6S)-6-[(2R,3R,4S,6S)-6-[[(1R,4S,5R,7R,8R,13R,14R,16S,19S,22R)-7,14-dihydroxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docos-10-en-8-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(CC(O1)OC2CC3=CCC4C(C3(CC2O)C)CCC56C4(OC7C5C(OC7)(OC6)C)O)OC)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1C(C(C(C(O1)CO)O)O)O)OC)OC
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2CC3=CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C)CC[C@@]56[C@@]4(O[C@H]7[C@@H]5[C@](OC7)(OC6)C)O)OC)O[C@H]8C[C@H]([C@@H]([C@@H](O8)C)O[C@H]9C[C@@H]([C@@H]([C@H](O9)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)OC
• InChI: InChI=1S/C48H76O20/c1-21-40(65-35-15-30(56-7)41(22(2)61-35)66-36-16-31(57-8)42(23(3)62-36)67-44-39(53)38(52)37(51)32(18-49)64-44)29(55-6)14-34(60-21)63-28-13-24-9-10-26-25(45(24,4)17-27(28)50)11-12-47-20-59-46(5)43(47)33(19-58-46)68-48(26,47)54/h9,21-23,25-44,49-54H,10-20H2,1-8H3/t21-,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: QEXIVLBTMHDAMJ-USCRVJHCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₂₀
• Molecular Weight: 973.10 g/mol
• Exact Mass: 972.49299481 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 0.20

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	98.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.71%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.81%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.03%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.59%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.03%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.81%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.78%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	90.92%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.06%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.03%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	88.75%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.24%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.48%	92.94%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.42%	97.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.87%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.81%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.70%	94.00%
CHEMBL1871	P10275	Androgen Receptor	84.33%	96.43%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.24%	97.28%
CHEMBL5255	O00206	Toll-like receptor 4	82.43%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.11%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.96%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.92%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.56%	89.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.41%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10843589
• LOTUS: LTS0104814
• wikiData: Q105219430