PlantaeDB Logo
Login Sign-up

N-[2-butan-2-yl-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

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 880e2676-eede-43dc-a5de-e2f212585c29
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[2-butan-2-yl-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
SMILES (Canonical) CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N1C2=O)O)CCCN=C(N)N)NC(=O)C(CO)O)C)C(C)C)CC3=CC(=C(C=C3)OC)Cl)C
SMILES (Isomeric) CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N1C2=O)O)CCCN=C(N)N)NC(=O)C(CO)O)C)C(C)C)CC3=CC(=C(C=C3)OC)Cl)C
InChI InChI=1S/C40H62ClN9O12/c1-8-20(4)32-38(59)49(6)26(17-22-11-13-28(61-7)23(41)16-22)34(55)47-30(19(2)3)39(60)62-21(5)31(48-35(56)27(52)18-51)36(57)45-24(10-9-15-44-40(42)43)33(54)46-25-12-14-29(53)50(32)37(25)58/h11,13,16,19-21,24-27,29-32,51-53H,8-10,12,14-15,17-18H2,1-7H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H4,42,43,44)
InChI Key FSJIJAPZQVZIBD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C40H62ClN9O12
Molecular Weight 896.40 g/mol
Exact Mass 895.4206461 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 0.90

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of N-[2-butan-2-yl-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.84% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.81% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.65% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.37% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.57% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.78% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.62% 95.89%
CHEMBL4072 P07858 Cathepsin B 96.54% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.50% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.54% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.32% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.48% 93.03%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.31% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.16% 95.56%
CHEMBL1949 P62937 Cyclophilin A 90.96% 98.57%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.88% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.63% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.43% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.34% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.27% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.84% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.12% 90.71%
CHEMBL5555 O00767 Acyl-CoA desaturase 87.77% 97.50%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 87.77% 85.83%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.73% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.66% 93.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.51% 92.29%
CHEMBL255 P29275 Adenosine A2b receptor 87.39% 98.59%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.11% 94.66%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.51% 97.25%
CHEMBL4208 P20618 Proteasome component C5 85.97% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.04% 91.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.03% 96.21%
CHEMBL340 P08684 Cytochrome P450 3A4 84.14% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.12% 100.00%
CHEMBL2000 P03952 Plasma kallikrein 82.26% 93.92%
CHEMBL2443 P49862 Kallikrein 7 82.21% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.20% 95.50%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.77% 90.24%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.30% 92.32%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.64% 94.00%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 80.53% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.51% 95.93%
CHEMBL3384 Q16512 Protein kinase N1 80.13% 80.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.02% 89.00%

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 74976188
LOTUS LTS0159871
wikiData Q104166735