[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

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Internal ID 8e413d30-1169-4680-b349-a301117ab657
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1(C)O)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O
SMILES (Isomeric) C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
InChI InChI=1S/C47H76O18/c1-21-10-15-47(41(58)65-39-35(57)33(55)31(53)25(19-49)62-39)17-16-44(5)22(37(47)46(21,7)59)8-9-27-43(4)13-12-28(42(2,3)26(43)11-14-45(27,44)6)63-40-36(29(51)23(50)20-60-40)64-38-34(56)32(54)30(52)24(18-48)61-38/h8,21,23-40,48-57,59H,9-20H2,1-7H3/t21-,23+,24-,25-,26+,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,43+,44-,45-,46-,47+/m1/s1
InChI Key WICIOAMNFCXLEV-KBPHKFAWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O18
Molecular Weight 929.10 g/mol
Exact Mass 928.50316557 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 1.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.26% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.65% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.05% 98.95%
CHEMBL226 P30542 Adenosine A1 receptor 92.96% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.49% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.05% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.57% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.43% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.32% 97.36%
CHEMBL5255 O00206 Toll-like receptor 4 87.60% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.95% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.30% 86.33%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.49% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.75% 94.45%
CHEMBL5028 O14672 ADAM10 80.63% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.01% 94.33%

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.
Ilex cornuta

Cross-Links

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PubChem 101035883
LOTUS LTS0268977
wikiData Q105306140