[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

Details

• Internal ID: c4bc112c-e9e2-42ea-951e-c7b180af14a6
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(C(O7)COC(=O)C)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)OC2C(C(C(C(O2)CO)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C52H82O23/c1-20-9-12-52(67-17-20)21(2)34-30(75-52)15-28-26-8-7-24-13-25(55)14-33(51(24,6)27(26)10-11-50(28,34)5)71-49-45(44(38(60)32(70-49)19-65-23(4)54)73-46-40(62)36(58)29(56)18-66-46)74-48-42(64)43(35(57)22(3)68-48)72-47-41(63)39(61)37(59)31(16-53)69-47/h7,20-22,25-49,53,55-64H,8-19H2,1-6H3/t20-,21-,22-,25+,26+,27-,28-,29+,30-,31+,32+,33+,34-,35-,36-,37+,38+,39-,40+,41+,42+,43+,44-,45+,46-,47-,48-,49-,50-,51-,52+/m0/s1
• InChI Key: PFFAJRATKINNEU-JHIOCIPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₃
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.52468886 g/mol
• Topological Polar Surface Area (TPSA): 341.00 Ų
• XlogP: -1.10

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	99.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.34%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.11%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.19%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.02%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.18%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	93.75%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.27%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.14%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.52%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.26%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.78%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	89.35%	93.04%
CHEMBL1914	P06276	Butyrylcholinesterase	87.79%	95.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.89%	96.00%
CHEMBL2581	P07339	Cathepsin D	83.66%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.48%	93.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.43%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.02%	91.24%
CHEMBL5028	O14672	ADAM10	81.86%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	81.75%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.12%	94.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.07%	97.28%
CHEMBL340	P08684	Cytochrome P450 3A4	80.98%	91.19%

Plants that contains it

• Brodiaea californica

Cross-Links

• PubChem: 10418661
• LOTUS: LTS0131924
• wikiData: Q105207703