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methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

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 7126473b-4de1-449d-90e4-407f66c0f551
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)OC)O)O)O)C)C(=O)OC7C(C(C(CO7)O)O)O)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)OC)O)O)O
InChI InChI=1S/C42H66O14/c1-37(2)15-16-42(36(51)56-34-30(48)27(45)22(43)19-53-34)21(17-37)20-9-10-24-39(5)13-12-26(54-35-31(49)28(46)29(47)32(55-35)33(50)52-8)38(3,4)23(39)11-14-40(24,6)41(20,7)18-25(42)44/h9,21-32,34-35,43-49H,10-19H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28+,29+,30-,31-,32+,34+,35-,39+,40-,41-,42-/m1/s1
InChI Key UWVQPOSPJMYNFO-INUAEUCNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H66O14
Molecular Weight 795.00 g/mol
Exact Mass 794.44525677 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 4.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,12aR,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.74% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.65% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.01% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.34% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.56% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.47% 97.09%
CHEMBL5028 O14672 ADAM10 84.80% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.11% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.60% 100.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.40% 89.67%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.39% 94.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.31% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.88% 91.07%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.21% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.14% 95.89%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 80.96% 91.65%
CHEMBL5255 O00206 Toll-like receptor 4 80.39% 92.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.21% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163007202
LOTUS LTS0056304
wikiData Q105280582