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Symplocososide F

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 4383e8a4-75d4-4dad-b9c6-e0ce9622b4a4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-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-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H98O21/c1-12-13-23-75-52(74)49-47(80-53-44(69)42(67)35(28-63)77-53)46(71)48(81-54-45(70)43(68)41(66)34(27-62)76-54)55(82-49)79-38-20-21-58(9)36(57(38,7)8)19-22-59(10)37(58)18-17-32-33-25-56(5,6)26-39(61(33,29-64)51(73)50(72)60(32,59)11)78-40(65)24-31(4)16-14-15-30(2)3/h15,17,24,33-39,41-51,53-55,62-64,66-73H,12-14,16,18-23,25-29H2,1-11H3/b31-24-/t33-,34+,35-,36-,37+,38-,39-,41+,42-,43-,44+,45+,46-,47-,48+,49-,50-,51+,53-,54-,55+,58-,59+,60-,61+/m0/s1
InChI Key KEDJBUGHODJQAX-DNTIVQIWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C61H98O21
Molecular Weight 1167.40 g/mol
Exact Mass 1166.66006013 g/mol
Topological Polar Surface Area (TPSA) 331.00 Ų
XlogP 5.80

Synonyms

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Symplocososide Sc4
RefChem:186951
819855-89-5
butyl (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-((2Z)-3,7-dimethylocta-2,6-dienoyl)oxy-7,8-dihydroxy-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-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-4-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxane-2-carboxylate
butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-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-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CHEMBL508356

2D Structure

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2D Structure of Symplocososide F

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 99.06% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.87% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 97.54% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.26% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.20% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.68% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.40% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.86% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.58% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.06% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.95% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.25% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.92% 94.33%
CHEMBL5255 O00206 Toll-like receptor 4 87.80% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.29% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.14% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.11% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.80% 97.29%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.69% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.64% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.86% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.79% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.73% 96.21%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.59% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.59% 91.07%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.03% 96.61%

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.
Symplocos paniculata

Cross-Links

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PubChem 21574251
NPASS NPC301639
ChEMBL CHEMBL508356
LOTUS LTS0073802
wikiData Q105139884