1-[(3S,8S,9S,10R,11R,13R,14R,17S)-8,11,14-trihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5S,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-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

Details

• Internal ID: 74e4ae74-7fb2-4c7e-a25c-c494f914d370
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: 1-[(3S,8S,9S,10R,11R,13R,14R,17S)-8,11,14-trihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5S,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-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4C(CC5(C(CCC5(C4(CC=C3C2)O)O)C(=O)C)C)O)C)OC)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)CO)O)O)O)OC)OC
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4[C@@H](C[C@@]5([C@H](CC[C@@]5([C@@]4(CC=C3C2)O)O)C(=O)C)C)O)C)OC)O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC
• InChI: InChI=1S/C48H78O19/c1-22(50)28-12-15-48(56)46(28,6)20-29(51)43-45(5)13-11-27(16-26(45)10-14-47(43,48)55)63-34-17-30(57-7)40(23(2)60-34)65-35-18-31(58-8)41(24(3)61-35)66-36-19-32(59-9)42(25(4)62-36)67-44-39(54)38(53)37(52)33(21-49)64-44/h10,23-25,27-44,49,51-56H,11-21H2,1-9H3/t23-,24-,25-,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: IYWXQTUFLGYSDC-WOUGCJGFSA-N
• Popularity: 1 reference 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): 260.00 Ų
• XlogP: 0.10

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	99.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.93%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.93%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.14%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	91.76%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.04%	89.00%
CHEMBL2581	P07339	Cathepsin D	90.46%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.33%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.70%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	88.10%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.07%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.64%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.35%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.56%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.84%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.43%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.48%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.73%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.29%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.97%	95.56%
CHEMBL5028	O14672	ADAM10	81.96%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.43%	96.95%
CHEMBL4208	P20618	Proteasome component C5	81.40%	90.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.03%	97.53%

Plants that contains it

• Adonis amurensis

Cross-Links

• PubChem: 44818153
• LOTUS: LTS0029801
• wikiData: Q105123027