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(2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8R,8aR,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R)-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-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-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 dec0dd1a-c3b5-47c3-90c0-42b746a1698d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8R,8aR,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R)-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-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H82O22/c1-21-38(71-42-35(61)30(56)24(53)19-67-42)34(60)37(63)43(69-21)73-40-31(57)25(54)20-68-45(40)74-46(66)52-16-15-47(2,3)17-23(52)22-9-10-27-49(6)13-12-29(70-44-36(62)32(58)33(59)39(72-44)41(64)65)48(4,5)26(49)11-14-50(27,7)51(22,8)18-28(52)55/h9,21,23-40,42-45,53-63H,10-20H2,1-8H3,(H,64,65)/t21-,23-,24+,25+,26+,27-,28+,29-,30-,31-,32-,33-,34-,35+,36+,37+,38-,39-,40+,42-,43-,44+,45-,49-,50+,51+,52+/m0/s1
InChI Key XCOCMBMWEVIXCI-PVSOJBQGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82O22
Molecular Weight 1059.20 g/mol
Exact Mass 1058.52977424 g/mol
Topological Polar Surface Area (TPSA) 351.00 Ų
XlogP 1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8R,8aR,12aS,14aS,14bR)-8a-[(2S,3R,4S,5R)-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-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-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 96.83% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.58% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.53% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.45% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.74% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.82% 89.00%
CHEMBL5028 O14672 ADAM10 86.79% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.78% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.99% 94.45%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.58% 89.44%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.43% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.27% 91.19%

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 163192161
LOTUS LTS0093602
wikiData Q105325284