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Enamidonin

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 71787fad-be19-4673-923c-07b5bff30b8b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2E,4E,9E)-N-[(E)-3-[[(5S)-5-benzyl-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methylamino]-3-oxoprop-1-enyl]-13-hydroxytetradeca-2,4,9-trienamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H51N7O7/c1-26(45)16-12-9-7-5-4-6-8-10-15-19-31(46)38-21-20-32(47)39-23-29-34(49)40-24-30-36(51)44(37(2,3)43-30)25-33(48)41-28(35(50)42-29)22-27-17-13-11-14-18-27/h7-11,13-15,17-21,26,28-30,43,45H,4-6,12,16,22-25H2,1-3H3,(H,38,46)(H,39,47)(H,40,49)(H,41,48)(H,42,50)/b9-7+,10-8+,19-15+,21-20+/t26?,28-,29?,30?/m0/s1
InChI Key HEQUMWPCRPDUAA-WTKBPMQGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H51N7O7
Molecular Weight 705.80 g/mol
Exact Mass 705.38499699 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 2.80

Synonyms

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(2E,4E,9E)-N-[(E)-3-[[(5S)-5-Benzyl-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo[10.2.1]pentadecan-8-yl]methylamino]-3-oxoprop-1-enyl]-13-hydroxytetradeca-2,4,9-trienamide
(2E,4E,9E)-N-((E)-3-(((5S)-5-benzyl-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo(10.2.1)pentadecan-8-yl)methylamino)-3-oxoprop-1-enyl)-13-hydroxytetradeca-2,4,9-trienamide
RefChem:136740
(2E,4E,9E)-N-((E)-3-((5-benzyl-14,14-dimethyl-3,6,9,15-tetraoxo-1,4,7,10,13-pentazabicyclo(10.2.1)pentadecan-8-yl)methylamino)-3-oxoprop-1-enyl)-13-hydroxytetradeca-2,4,9-trienamide
162559-40-2
CHEBI:203697

2D Structure

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2D Structure of Enamidonin

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 99.82% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.81% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.23% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.98% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.64% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.06% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.87% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL2327 P21452 Neurokinin 2 receptor 88.68% 98.89%
CHEMBL222 P23975 Norepinephrine transporter 86.76% 96.06%
CHEMBL1937 Q92769 Histone deacetylase 2 86.38% 94.75%
CHEMBL236 P41143 Delta opioid receptor 86.08% 99.35%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.48% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.14% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.72% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.37% 96.25%
CHEMBL3401 O75469 Pregnane X receptor 83.30% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 83.13% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.75% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.34% 82.38%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.82% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.31% 95.89%
CHEMBL3524 P56524 Histone deacetylase 4 81.31% 92.97%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.37% 94.62%

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 10484925
LOTUS LTS0067393
wikiData Q77380108