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Gagunin C

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 616aff16-a983-4696-aaa2-81c8f1cf6c37
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
IUPAC Name [(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-3,7-diacetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H56O11/c1-11-14-25(39)45-24-18-35(9)23(17-20(6)30(42)32(43-21(7)37)33(35)47-27(41)16-13-3)29-28(19(4)5)31(46-26(40)15-12-2)34(36(24,29)10)44-22(8)38/h17,19,23-24,28-34,42H,11-16,18H2,1-10H3/t23-,24+,28-,29+,30+,31-,32+,33-,34+,35-,36+/m1/s1
InChI Key NDLHEXURNGYVQY-QHZQYIMRSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O11
Molecular Weight 664.80 g/mol
Exact Mass 664.38226260 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 5.30

Synonyms

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((1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-3,7-diacetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta(e)inden-4-yl) butanoate
(1R,2R,3R,3AR,4S,5ar,6S,7S,8S,10as,10BR)-3,7-bis(acetyloxy)-6-(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-2-((2-methylpropanoyl)oxy)-1-(propan-2-yl)-1H,2H,3H,3ah,4H,5H,5ah,6H,7H,8H,10ah,10BH-cyclohepta(e)inden-4-yl butanoic acid
(1R,2R,3R,3AR,4S,5ar,6S,7S,8S,10as,10BR)-3,7-bis(acetyloxy)-6-(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-2-[(2-methylpropanoyl)oxy]-1-(propan-2-yl)-1H,2H,3H,3ah,4H,5H,5ah,6H,7H,8H,10ah,10BH-cyclohepta[e]inden-4-yl butanoic acid
[(1R,2R,3R,3aR,4S,5aR,6S,7S,8S,10aR,10bS)-3,7-diacetyloxy-2,6-di(butanoyloxy)-8-hydroxy-3a,5a,9-trimethyl-1-propan-2-yl-1,2,3,4,5,6,7,8,10a,10b-decahydrocyclohepta[e]inden-4-yl] butanoate
RefChem:142105
495413-90-6
CHEMBL447680

2D Structure

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2D Structure of Gagunin C

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.07% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.90% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.73% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.71% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.94% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 94.23% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.93% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 88.37% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.09% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.72% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.23% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.75% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 85.53% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.70% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.46% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.09% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.94% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.79% 99.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.70% 99.23%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.23% 82.50%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.87% 97.36%

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 11115029
LOTUS LTS0082011
wikiData Q105177609