Stipuleanoside R2 methyl ester

Details

• Internal ID: c0e5f12c-28ce-40f8-8d8a-22e672e5a184
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)OC)OC7C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O[C@@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
• InChI: InChI=1S/C54H86O23/c1-49(2)15-17-54(48(68)77-46-38(65)35(62)32(59)26(21-56)72-46)18-16-52(6)23(24(54)19-49)9-10-29-51(5)13-12-30(50(3,4)28(51)11-14-53(29,52)7)73-47-39(66)40(74-45-37(64)34(61)31(58)25(20-55)70-45)41(42(76-47)43(67)69-8)75-44-36(63)33(60)27(22-57)71-44/h9,24-42,44-47,55-66H,10-22H2,1-8H3/t24-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,35-,36+,37+,38+,39+,40+,41-,42-,44+,45-,46-,47+,51-,52+,53+,54-/m0/s1
• InChI Key: IEWLKNYJNWFEKE-KPUFRCRSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₃
• Molecular Weight: 1103.20 g/mol
• Exact Mass: 1102.55598899 g/mol
• Topological Polar Surface Area (TPSA): 360.00 Ų
• XlogP: 1.50

Synonyms

• STIPULEANOSIDE R2 METHYL ESTER

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.19%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.54%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.56%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.54%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.36%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.12%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.60%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.60%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.45%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	84.11%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.60%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.85%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.35%	96.21%

Plants that contains it

• Panax stipuleanatus

Cross-Links

• PubChem: 52945762
• LOTUS: LTS0241150
• wikiData: Q105112004