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Amychelin

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 06127ece-698c-4497-be3d-f8d3c97a52c3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-5-[formyl(hydroxy)amino]-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H42N8O14/c39-11-19(25(45)31-17(6-3-9-37(50)15-42)24(44)32-18-7-4-10-38(51)30(18)49)33-26(46)20(12-40)34-27(47)21(13-41)35-28(48)22-14-52-29(36-22)16-5-1-2-8-23(16)43/h1-2,5,8,15,17-22,39-41,43,50-51H,3-4,6-7,9-14H2,(H,31,45)(H,32,44)(H,33,46)(H,34,47)(H,35,48)/t17-,18-,19+,20-,21+,22-/m1/s1
InChI Key YMYRNIMWOZETPY-OVQJPPBNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42N8O14
Molecular Weight 738.70 g/mol
Exact Mass 738.28204804 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP -4.60

Synonyms

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(2R)-2-(((2S)-2-(((2R)-2-(((2S)-1,3-dihydroxy-2-((hydroxy((4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl)methylidene)amino)propylidene)amino)-1,3-dihydroxypropylidene)amino)-1,3-dihydroxypropylidene)amino)-N-((3R)-1-hydroxy-2-oxopiperidin-3-yl)-5-(N-hydroxyformamido)pentanimidate
(2R)-2-{[(2S)-2-{[(2R)-2-{[(2S)-1,3-dihydroxy-2-({hydroxy[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]methylidene}amino)propylidene]amino}-1,3-dihydroxypropylidene]amino}-1,3-dihydroxypropylidene]amino}-N-[(3R)-1-hydroxy-2-oxopiperidin-3-yl]-5-(N-hydroxyformamido)pentanimidate
(4R)-N-((2S)-1-(((2R)-1-(((2S)-1-(((2R)-5-(formyl(hydroxy)amino)-1-(((3R)-1-hydroxy-2-oxopiperidin-3-yl)amino)-1-oxopentan-2-yl)amino)-3-hydroxy-1-oxopropan-2-yl)amino)-3-hydroxy-1-oxopropan-2-yl)amino)-3-hydroxy-1-oxopropan-2-yl)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
(4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-5-[formyl(hydroxy)amino]-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide
RefChem:112375
CHEBI:220285
(4R)-N-[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-5-[ormyl(hydroxy)amino]-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxamide

2D Structure

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2D Structure of Amychelin

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 99.58% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.34% 93.10%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.97% 98.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.31% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.18% 95.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 93.04% 92.12%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.50% 98.05%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.74% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.56% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.86% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.10% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.68% 91.11%
CHEMBL5028 O14672 ADAM10 89.30% 97.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.20% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.04% 99.23%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 86.56% 96.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.26% 93.40%
CHEMBL259 P32245 Melanocortin receptor 4 86.24% 95.38%
CHEMBL204 P00734 Thrombin 85.90% 96.01%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.47% 95.83%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.42% 89.00%
CHEMBL2514 O95665 Neurotensin receptor 2 85.14% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.98% 91.81%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.59% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.56% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.33% 95.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.29% 94.66%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.88% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.69% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.37% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.37% 97.09%
CHEMBL4801 P29466 Caspase-1 80.34% 96.85%

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 135993328
LOTUS LTS0066160
wikiData Q77504344