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Isaridin C2

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 b603758d-cf8a-490f-9e75-9e20ecb1cb53
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (10S,13S,16S,19S)-16-benzyl-11,14,20-trimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H55N5O7/c1-21(2)19-27-35(46)41-18-16-24(7)31(41)33(44)38-26(20-25-13-11-10-12-14-25)34(45)40(9)30(23(5)6)36(47)39(8)29(22(3)4)32(43)37-17-15-28(42)48-27/h10-14,21-24,26-27,29-31H,15-20H2,1-9H3,(H,37,43)(H,38,44)/t24?,26-,27?,29-,30-,31-/m0/s1
InChI Key LQGNIRWAURPTIG-FVRYWTPYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C36H55N5O7
Molecular Weight 669.90 g/mol
Exact Mass 669.41014911 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 4.50

Synonyms

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(10S,13S,16S,19S)-16-benzyl-11,14,20-trimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo(17.3.0)docosane-2,5,9,12,15,18-hexone
(10S,13S,16S,19S)-16-benzyl-11,14,20-trimethyl-3-(2-methylpropyl)-10,13-di(propan-2-yl)-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
RefChem:148890
CHEMBL539419

2D Structure

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2D Structure of Isaridin C2

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
CHEMBL2581 P07339 Cathepsin D 99.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.11% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.78% 97.64%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.58% 96.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.74% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.73% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.63% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.52% 91.11%
CHEMBL228 P31645 Serotonin transporter 86.26% 95.51%
CHEMBL255 P29275 Adenosine A2b receptor 86.24% 98.59%
CHEMBL226 P30542 Adenosine A1 receptor 85.69% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.37% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.23% 94.66%
CHEMBL5805 Q9NR97 Toll-like receptor 8 84.49% 96.25%
CHEMBL3837 P07711 Cathepsin L 84.16% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.62% 96.47%
CHEMBL4616 Q92847 Ghrelin receptor 83.57% 92.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.35% 90.08%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.98% 90.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.86% 93.00%
CHEMBL1949 P62937 Cyclophilin A 81.51% 98.57%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.50% 97.09%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 80.67% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.03% 93.56%

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 16680821
LOTUS LTS0054340
wikiData Q105155525