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Coelimycin P1

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 15595398-4194-44b5-8b22-a74e25dd2048
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name N-[(3R,6E,7Z)-8-[(E)-but-2-enoyl]-6-(2,3-dihydro-1H-pyridin-6-ylidene)-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H20N2O4S/c1-3-6-14(21)15-9-16(12-7-4-5-8-18-12)24-10-13(17(22)23-15)19-11(2)20/h3-4,6-7,9,13,18H,5,8,10H2,1-2H3,(H,19,20)/b6-3+,15-9-,16-12+/t13-/m0/s1
InChI Key RHGMVWUZXGSXCT-IAGKGVPHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H20N2O4S
Molecular Weight 348.40 g/mol
Exact Mass 348.11437830 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 2.00

Synonyms

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CHEBI:142547
N-[(3R)-8-[(2E)-but-2-enoyl]-2-oxo-6-[(2E)-1,2,5,6-tetrahydropyridin-2-ylidene]-2,3,4,6-tetrahydro-1,5-oxathiocin-3-yl]acetamide
N-[(3R,6E,7Z)-8-[(2E)-but-2-enoyl]-6-(5,6-dihydropyridin-2(1H)-ylidene)-2-oxo-3,4-dihydro-2H,6H-1,5-oxathiocin-3-yl]acetamide
N-[(3R,6E,7Z)-8-[(E)-but-2-enoyl]-6-(2,3-dihydro-1H-pyridin-6-ylidene)-2-oxo-3,4-dihydro-1,5-oxathiocin-3-yl]acetamide

2D Structure

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2D Structure of Coelimycin P1

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.92% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.11% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.09% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.26% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.47% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.25% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.68% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.29% 95.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.55% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 84.29% 94.73%
CHEMBL4208 P20618 Proteasome component C5 83.69% 90.00%

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 129320460
LOTUS LTS0041732
wikiData Q76856172