PlantaeDB Logo
Login Sign-up

[b-MePro] destruxin E chlorohydrin

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

Top
Internal ID 6ab98429-cdf2-4989-8182-973db8054465
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (10S,13S,16S,19S,20S)-16-butan-2-yl-3-[(2S)-3-chloro-2-hydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50ClN5O8/c1-9-17(4)23-29(42)35(8)24(16(2)3)30(43)34(7)19(6)26(39)32-12-10-22(38)44-21(14-20(37)15-31)28(41)36-13-11-18(5)25(36)27(40)33-23/h16-21,23-25,37H,9-15H2,1-8H3,(H,32,39)(H,33,40)/t17?,18-,19-,20-,21?,23-,24-,25-/m0/s1
InChI Key QWYNOTGFLNERCP-IRDIRMKXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H50ClN5O8
Molecular Weight 644.20 g/mol
Exact Mass 643.3347913 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 1.90

Synonyms

Top
(b-MePro) destruxin E chlorohydrin
(10S,13S,16S,19S,20S)-16-butan-2-yl-3-[(2S)-3-chloro-2-hydroxypropyl]-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
(10S,13S,16S,19S,20S)-16-butan-2-yl-3-((2S)-3-chloro-2-hydroxypropyl)-10,11,14,20-tetramethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo(17.3.0)docosane-2,5,9,12,15,18-hexone
RefChem:69871
CHEBI:212766

2D Structure

Top
2D Structure of [b-MePro] destruxin E chlorohydrin

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 98.65% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.55% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.98% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 93.71% 98.59%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 92.99% 97.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.35% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.98% 91.11%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.96% 96.31%
CHEMBL3837 P07711 Cathepsin L 89.90% 96.61%
CHEMBL4072 P07858 Cathepsin B 88.49% 93.67%
CHEMBL4616 Q92847 Ghrelin receptor 87.92% 92.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.26% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.08% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.01% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.97% 95.56%
CHEMBL228 P31645 Serotonin transporter 85.78% 95.51%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.85% 96.47%
CHEMBL1949 P62937 Cyclophilin A 83.45% 98.57%
CHEMBL1937 Q92769 Histone deacetylase 2 83.41% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.04% 96.77%
CHEMBL4208 P20618 Proteasome component C5 82.83% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.24% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.97% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 81.90% 98.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.23% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.04% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.58% 94.45%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 21778739
LOTUS LTS0122719
wikiData Q105229465