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(2R,3R,4R,5R,6S)-2-[[(3R,4R,5S)-3-hydroxy-5-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-3-yl]methoxy]-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 f88aa3c8-671d-4669-9cd1-cdc7f3827898
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (2R,3R,4R,5R,6S)-2-[[(3R,4R,5S)-3-hydroxy-5-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-3-yl]methoxy]-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(CO6)(COC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(CO9)CO
SMILES (Isomeric) C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@](CO6)(CO[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@]19CC[C@H](CO9)CO
InChI InChI=1S/C44H70O16/c1-20-30-29(60-44(20)13-8-23(16-45)17-55-44)15-28-26-7-6-24-14-25(9-11-41(24,4)27(26)10-12-42(28,30)5)58-40-37(59-39-36(51)34(49)32(47)22(3)57-39)43(52,19-54-40)18-53-38-35(50)33(48)31(46)21(2)56-38/h6,20-23,25-40,45-52H,7-19H2,1-5H3/t20-,21-,22-,23-,25-,26+,27-,28-,29-,30-,31-,32-,33+,34+,35+,36+,37-,38+,39-,40-,41-,42-,43+,44+/m0/s1
InChI Key WJCRQBPWUMPGAL-KMHASORESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H70O16
Molecular Weight 855.00 g/mol
Exact Mass 854.46638614 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 0.50

Synonyms

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RefChem:934451
(2R,3R,4R,5R,6S)-2-(((3R,4R,5S)-3-hydroxy-5-((1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-16-yl)oxy-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxolan-3-yl)methoxy)-6-methyloxane-3,4,5-triol

2D Structure

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2D Structure of (2R,3R,4R,5R,6S)-2-[[(3R,4R,5S)-3-hydroxy-5-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-3-yl]methoxy]-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.74% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.37% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 96.33% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.74% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.70% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.16% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.96% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 89.22% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.54% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.51% 91.24%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.13% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.04% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.87% 98.95%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.80% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.41% 97.25%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.65% 89.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.36% 92.62%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 84.64% 94.23%
CHEMBL5028 O14672 ADAM10 84.12% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.02% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.77% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.49% 94.62%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.64% 94.08%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.98% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.12% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.03% 95.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.67% 100.00%

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 44481516
LOTUS LTS0099601
wikiData Q105306687