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(+)-asperginulin A

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 1ef5b5cd-044d-4f57-b785-31471fa38b41
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name (1S,2S,10S,11S,16Z)-5,16-bis[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-4,7,14,17-tetrazapentacyclo[9.7.0.01,14.02,7.02,10]octadecane-3,6,15,18-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H42N6O4/c1-7-39(3,4)33-25(23-13-9-11-15-29(23)43-33)21-31-35(49)47-19-17-27-28-18-20-48-36(50)32(46-38(52)42(28,48)41(27,47)37(51)45-31)22-26-24-14-10-12-16-30(24)44-34(26)40(5,6)8-2/h7-16,21-22,27-28,43-44H,1-2,17-20H2,3-6H3,(H,45,51)(H,46,52)/b31-21-,32-22?/t27-,28-,41+,42+/m0/s1
InChI Key QQFNACLTCVRIER-OIXDAEOXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H42N6O4
Molecular Weight 694.80 g/mol
Exact Mass 694.32675384 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 6.30

Synonyms

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(1S,2S,10S,11S,16Z)-5,16-bis[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-4,7,14,17-tetrazapentacyclo[9.7.0.01,14.02,7.02,10]octadecane-3,6,15,18-tetrone
(1S,2S,10S,11S,16Z)-5,16-bis((2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)methylidene)-4,7,14,17-tetrazapentacyclo(9.7.0.01,14.02,7.02,10)octadecane-3,6,15,18-tetrone
RefChem:67278
CHEBI:210248

2D Structure

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2D Structure of (+)-asperginulin A

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.09% 95.56%
CHEMBL2581 P07339 Cathepsin D 97.70% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.22% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.37% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.95% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.03% 88.56%
CHEMBL3524 P56524 Histone deacetylase 4 92.83% 92.97%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.21% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 92.16% 94.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.71% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.08% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.76% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.90% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.40% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.67% 95.89%
CHEMBL228 P31645 Serotonin transporter 85.39% 95.51%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.17% 93.03%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.95% 80.78%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.72% 85.14%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 83.42% 81.14%
CHEMBL255 P29275 Adenosine A2b receptor 83.26% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.08% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.45% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.38% 94.66%

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 146683282
LOTUS LTS0199616
wikiData Q105225803