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Esculentoside L

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 11c0e016-fd55-4ba1-a2c7-b10c1d7d5263
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,10S,12aR,14bR)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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(CCC(C5(C)CO)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)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(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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/C48H76O20/c1-43(41(60)62-6)13-15-48(42(61)68-40-37(59)34(56)31(53)25(19-50)65-40)16-14-46(4)22(23(48)17-43)7-8-28-44(2)11-10-29(45(3,21-51)27(44)9-12-47(28,46)5)67-38-35(57)32(54)26(20-63-38)66-39-36(58)33(55)30(52)24(18-49)64-39/h7,23-40,49-59H,8-21H2,1-6H3/t23-,24-,25-,26-,27?,28-,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,43-,44+,45+,46-,47-,48+/m1/s1
InChI Key UVWCAIWHFSJANE-HKNRWETISA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C48H76O20
Molecular Weight 973.10 g/mol
Exact Mass 972.49299481 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 0.00

Synonyms

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130364-33-9
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,10S,12aR,14bR)-10-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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
3-O-(beta-Glucopyranosyl-(1-4)-beta-xylopyranosyl)-28-O-beta-glucopyranosylphytolaccagenic acid
Olean-12-ene-28,29-dioic acid, 3-((4-O-beta-D-glucopyranosyl-beta-D-xylopyranosyl)oxy)-23-hydroxy-, 28-beta-D-glucopyranosyl 29-methyl ester, (3beta,4alpha,20beta)-

2D Structure

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2D Structure of Esculentoside L

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.28% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.81% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.77% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.30% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.83% 97.36%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.99% 95.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.60% 96.21%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.44% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.65% 99.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.33% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.04% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 83.92% 83.82%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.68% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.51% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.33% 97.33%
CHEMBL5255 O00206 Toll-like receptor 4 83.21% 92.50%
CHEMBL2581 P07339 Cathepsin D 82.99% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.97% 91.07%
CHEMBL5028 O14672 ADAM10 82.24% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.94% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.44% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.15% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.09% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Phytolacca acinosa
Phytolacca americana

Cross-Links

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PubChem 131198
LOTUS LTS0072528
wikiData Q104401244