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(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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 47f2cf5a-b133-40c1-bbed-d0c949a5e896
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H74O19/c1-20-34(64-37-32(55)28(51)24(50)19-61-37)31(54)33(56)38(62-20)65-35-30(53)29(52)25(18-48)63-39(35)66-41(60)47-14-12-42(2,3)16-22(47)21-8-9-26-43(4)17-23(49)36(57)46(7,40(58)59)27(43)10-11-45(26,6)44(21,5)13-15-47/h8,20,22-39,48-57H,9-19H2,1-7H3,(H,58,59)/t20-,22-,23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34-,35+,36-,37-,38-,39-,43+,44+,45+,46-,47-/m0/s1
InChI Key AWUKSVPVFAMJKF-UCOQPZAKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74O19
Molecular Weight 943.10 g/mol
Exact Mass 942.48243013 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 1.30

Synonyms

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CHEMBL503227
orb1680221
SCHEMBL30880322
AKOS040763538

2D Structure

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2D Structure of (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.99% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.59% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.25% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.91% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.57% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.39% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.16% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.89% 94.45%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 86.51% 86.92%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.25% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.18% 96.61%
CHEMBL5028 O14672 ADAM10 84.48% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.04% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.13% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.48% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.44% 97.25%

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.
Polygala japonica

Cross-Links

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PubChem 11571566
LOTUS LTS0071971
wikiData Q104920285