PlantaeDB Logo
Login Sign-up

N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamide

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 d5460c3c-2289-4ae1-b338-88fe409dd200
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H49Br2N7O10/c1-6-20(4)31-38(56)57-21(5)32(45-29(50)14-12-10-8-7-9-11-13-22-15-23(39)33(51)24(40)16-22)37(55)46-30(19(2)3)36(54)44-25(17-27(41)48)34(52)43-26(18-28(42)49)35(53)47-31/h7-16,19-21,25-26,30-32,51H,6,17-18H2,1-5H3,(H2,41,48)(H2,42,49)(H,43,52)(H,44,54)(H,45,50)(H,46,55)(H,47,53)
InChI Key HZIJHQGDRVSUDK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H49Br2N7O10
Molecular Weight 923.60 g/mol
Exact Mass 923.18872 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 3.00

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamide

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.22% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.90% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.44% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.44% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.37% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.83% 96.47%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 89.66% 83.10%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 88.89% 80.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.85% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 86.36% 94.73%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.05% 97.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.02% 99.17%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.84% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.64% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.96% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.53% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 84.44% 94.75%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.68% 98.57%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.59% 89.50%
CHEMBL4072 P07858 Cathepsin B 81.81% 93.67%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.94% 94.80%
CHEMBL1949 P62937 Cyclophilin A 80.92% 98.57%

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 162816583
LOTUS LTS0038759
wikiData Q104168543