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Pseudacyclin E

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 18f9a9db-52bf-4dcc-a5ac-0e041f1679c7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-acetamido-N-[(3R,6S,12S,15S,18S)-3-benzyl-15-[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-12-propan-2-yl-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylbutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H57N7O7/c1-8-23(6)31-36(50)42-29(21(2)3)34(48)38-18-12-16-26(40-35(49)30(22(4)5)39-24(7)45)32(46)41-27(20-25-14-10-9-11-15-25)37(51)44-19-13-17-28(44)33(47)43-31/h9-11,14-15,21-23,26-31H,8,12-13,16-20H2,1-7H3,(H,38,48)(H,39,45)(H,40,49)(H,41,46)(H,42,50)(H,43,47)/t23-,26-,27+,28-,29-,30-,31-/m0/s1
InChI Key KGWMDHGTMDDFCU-WAVVYUKHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H57N7O7
Molecular Weight 711.90 g/mol
Exact Mass 711.43194718 g/mol
Topological Polar Surface Area (TPSA) 195.00 Ų
XlogP 3.30

Synonyms

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(2S)-2-acetamido-N-[(3R,6S,12S,15S,18S)-3-benzyl-15-[(2S)-butan-2-yl]-2,5,11,14,17-pentaoxo-12-propan-2-yl-1,4,10,13,16-pentazabicyclo[16.3.0]henicosan-6-yl]-3-methylbutanamide
(2S)-2-acetamido-N-((3R,6S,12S,15S,18S)-3-benzyl-15-((2S)-butan-2-yl)-2,5,11,14,17-pentaoxo-12-propan-2-yl-1,4,10,13,16-pentazabicyclo(16.3.0)henicosan-6-yl)-3-methylbutanamide
(2S)-N-((3S,6S,12S,15R,20AS)-15-benzyl-3-((2S)-butan-2-yl)-1,4,7,13-tetrahydroxy-16-oxo-6-(propan-2-yl)-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20ah-pyrrolo(1,2-D)1,4,7,10,13-pentaazacyclooctadecan-12-yl)-2-((1-hydroxyethylidene)amino)-3-methylbutanimidate
(2S)-N-[(3S,6S,12S,15R,20AS)-15-benzyl-3-[(2S)-butan-2-yl]-1,4,7,13-tetrahydroxy-16-oxo-6-(propan-2-yl)-3H,6H,9H,10H,11H,12H,15H,16H,18H,19H,20H,20ah-pyrrolo[1,2-D]1,4,7,10,13-pentaazacyclooctadecan-12-yl]-2-[(1-hydroxyethylidene)amino]-3-methylbutanimidate
RefChem:176873
CHEBI:225456

2D Structure

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2D Structure of Pseudacyclin E

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 99.93% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.30% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.44% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.30% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.17% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 94.87% 92.97%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.73% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.60% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.20% 93.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.15% 96.31%
CHEMBL3202 P48147 Prolyl endopeptidase 91.10% 90.65%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.02% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.72% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.34% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.75% 95.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.63% 94.66%
CHEMBL221 P23219 Cyclooxygenase-1 87.32% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.29% 97.25%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.02% 92.67%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.90% 82.38%
CHEMBL226 P30542 Adenosine A1 receptor 85.89% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.45% 93.56%
CHEMBL255 P29275 Adenosine A2b receptor 82.34% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.05% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.94% 91.11%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 81.88% 98.24%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.56% 95.83%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.16% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.41% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.00% 95.50%

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 46849016
LOTUS LTS0136713
wikiData Q77510467