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(2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)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 55d5ce6a-17cd-4eaa-a485-fbc9a2a722e9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (2R,3R,4S,5S,6R)-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(C(CCC23C1C(CC4C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(CO8)O)O)OC9C(C(C(CO9)O)O)O)C
SMILES (Isomeric) C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O
InChI InChI=1S/C46H76O18/c1-40(2)26(62-39-34(29(52)22(50)18-59-39)63-37-32(55)28(51)21(49)17-58-37)9-11-46-19-45(46)13-12-42(5)35(44(7)10-8-27(64-44)41(3,4)57)20(48)15-43(42,6)25(45)14-23(36(40)46)60-38-33(56)31(54)30(53)24(16-47)61-38/h20-39,47-57H,8-19H2,1-7H3/t20-,21-,22+,23-,24+,25-,26-,27-,28-,29-,30+,31-,32+,33+,34+,35-,36-,37-,38+,39-,42+,43-,44+,45-,46+/m0/s1
InChI Key VDLLVXHQXOOBCW-PJRJQLEYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H76O18
Molecular Weight 917.10 g/mol
Exact Mass 916.50316557 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP -0.30

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-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-6-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-6-(hydroxymethyl)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 98.78% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.72% 97.25%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 96.21% 83.57%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 94.90% 95.58%
CHEMBL226 P30542 Adenosine A1 receptor 94.35% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.97% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.13% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.70% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.86% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.79% 96.21%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.16% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.23% 96.95%
CHEMBL259 P32245 Melanocortin receptor 4 88.20% 95.38%
CHEMBL1977 P11473 Vitamin D receptor 87.47% 99.43%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.46% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.86% 92.88%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.69% 96.77%
CHEMBL3589 P55263 Adenosine kinase 86.14% 98.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.13% 95.50%
CHEMBL220 P22303 Acetylcholinesterase 86.12% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.46% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.07% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.95% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.77% 97.14%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 83.23% 97.86%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.78% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.59% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.54% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 82.13% 95.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.74% 91.24%
CHEMBL1937 Q92769 Histone deacetylase 2 81.63% 94.75%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.54% 92.86%
CHEMBL1871 P10275 Androgen Receptor 81.48% 96.43%
CHEMBL2996 Q05655 Protein kinase C delta 81.09% 97.79%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.57% 97.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.12% 97.36%

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.
Astragalus armatus

Cross-Links

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PubChem 162900613
LOTUS LTS0196673
wikiData Q105284236