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(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-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-trihydroxyoxan-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

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 180b402c-73ca-4d3f-b0e9-b871e52d431e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-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-trihydroxyoxan-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H78O19/c1-42(2)14-21-20-8-9-26-44(5)12-11-28(43(3,4)25(44)10-13-45(26,6)46(20,7)15-27(50)47(21,19-48)38(60)37(42)59)66-41-36(58)33(55)31(53)24(65-41)18-63-40-35(57)32(54)30(52)23(64-40)17-62-39-34(56)29(51)22(49)16-61-39/h8,21-41,48-60H,9-19H2,1-7H3/t21-,22+,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,44-,45+,46+,47-/m0/s1
InChI Key VAQMIXNVFYXZSX-XBQHXNFISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C47H78O19
Molecular Weight 947.10 g/mol
Exact Mass 946.51373025 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP -1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8S,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-8a-(hydroxymethyl)-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-trihydroxyoxan-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol

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 97.74% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 96.21% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.53% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.68% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.41% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.64% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.59% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.90% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.88% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.85% 96.77%
CHEMBL5957 P21589 5'-nucleotidase 85.25% 97.78%
CHEMBL1871 P10275 Androgen Receptor 84.72% 96.43%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.62% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.24% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.18% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.80% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.49% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.14% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.96% 90.17%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.13% 95.00%

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.
Jasminanthes mucronata

Cross-Links

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PubChem 102062666
LOTUS LTS0083817
wikiData Q105282920