Esculentoside I

Details

• Internal ID: 69cde060-5f82-4ae9-8c12-807ff4cb5eb9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C(=O)OC
• SMILES (Isomeric): C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)C)[C@H]2C1)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)OC
• InChI: InChI=1S/C49H78O22/c1-44(42(63)65-6)11-13-49(43(64)71-41-35(61)32(58)30(56)25(18-51)67-41)14-12-47(4)21(22(49)15-44)7-8-28-45(2)16-23(54)38(46(3,20-53)27(45)9-10-48(28,47)5)70-40-36(62)33(59)37(26(19-52)68-40)69-39-34(60)31(57)29(55)24(17-50)66-39/h7,22-41,50-62H,8-20H2,1-6H3/t22-,23+,24-,25-,26-,27?,28-,29-,30-,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,44-,45+,46+,47-,48-,49+/m1/s1
• InChI Key: RVFKKJWNOMAQID-FIDPECDTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₈O₂₂
• Molecular Weight: 1019.10 g/mol
• Exact Mass: 1018.49847411 g/mol
• Topological Polar Surface Area (TPSA): 362.00 Ų
• XlogP: -1.60

Synonyms

• 141890-70-2
• 3-O-(Glucopyranosyl-(1-4)-glucopyranosyl)-28-O-glucopyranosylphytolaccagenin
• Olean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-2,23-dihydroxy-, 28-beta-D-glucopyranosyl 29-methyl ester, (2beta,3beta,4alpha,20beta)-

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	99.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.29%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.16%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.48%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.34%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.02%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.08%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.58%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.97%	91.07%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.69%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	83.79%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.72%	97.25%
CHEMBL2916	O14746	Telomerase reverse transcriptase	82.59%	90.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.19%	96.90%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.44%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.32%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.19%	95.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.66%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.56%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.05%	91.19%

Plants that contains it

• Phytolacca acinosa

Cross-Links

• PubChem: 132388
• LOTUS: LTS0081721
• wikiData: Q105245994