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(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,6S,8R,9R,10S,13R,14S,16S,17R)-16-hydroxy-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-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 6b6f3af2-bb3e-48cc-88b6-3a25cc451490
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,6S,8R,9R,10S,13R,14S,16S,17R)-16-hydroxy-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)C(CC5C4(CCC6(C5(CC(C6C7(CCC(O7)C(C)(C)O)C)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)[C@H](C[C@@H]5[C@]4(CC[C@]6([C@]5(C[C@@H]([C@@H]6[C@]7(CC[C@H](O7)C(C)(C)O)C)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)O)O)O)O
InChI InChI=1S/C48H82O18/c1-21-29(52)32(55)34(57)39(61-21)65-36-30(53)23(51)20-60-41(36)64-27-11-13-45(7)38(42(27,2)3)24(62-40-35(58)33(56)31(54)25(19-49)63-40)17-26-44(45,6)15-16-46(8)37(22(50)18-47(26,46)9)48(10)14-12-28(66-48)43(4,5)59/h21-41,49-59H,11-20H2,1-10H3/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-,48+/m0/s1
InChI Key YYLDTFZEZVZKDD-UHFFNJLZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H82O18
Molecular Weight 947.20 g/mol
Exact Mass 946.55011576 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,6S,8R,9R,10S,13R,14S,16S,17R)-16-hydroxy-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-methyloxane-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
CHEMBL1914 P06276 Butyrylcholinesterase 98.46% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.29% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.38% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.89% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.19% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.06% 86.33%
CHEMBL220 P22303 Acetylcholinesterase 93.02% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.69% 97.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.92% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.75% 96.09%
CHEMBL259 P32245 Melanocortin receptor 4 91.33% 95.38%
CHEMBL226 P30542 Adenosine A1 receptor 90.80% 95.93%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.28% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.59% 92.94%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.88% 97.33%
CHEMBL1937 Q92769 Histone deacetylase 2 87.06% 94.75%
CHEMBL3589 P55263 Adenosine kinase 86.93% 98.05%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.86% 96.21%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.19% 92.88%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.15% 97.31%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.97% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.92% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.70% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 84.68% 99.43%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.49% 93.04%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.47% 97.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.24% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.97% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.02% 94.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.69% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.90% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.45% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.27% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.20% 96.77%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.20% 92.78%

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 sieversianus

Cross-Links

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PubChem 162844657
LOTUS LTS0010549
wikiData Q105368726