PlantaeDB Logo
Login Sign-up

Curacozole

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 73bb093b-77bb-455a-adda-6e2dc247347c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 20,23-di(butan-2-yl)-4-methyl-16-phenyl-3,15,28-trioxa-7,11-dithia-19,22,25,30,31,32,33,34-octazahexacyclo[25.2.1.12,5.16,9.110,13.114,17]tetratriaconta-1(29),2(34),4,6(33),8,10(32),12,14(31),16,27(30)-decaene-18,21,24-trione
SMILES (Canonical) CCC(C)C1C(=O)NCC2=NC(=CO2)C3=NC(=C(O3)C)C4=NC(=CS4)C5=NC(=CS5)C6=NC(=C(O6)C7=CC=CC=C7)C(=O)NC(C(=O)N1)C(C)CC
SMILES (Isomeric) CCC(C)C1C(=O)NCC2=NC(=CO2)C3=NC(=C(O3)C)C4=NC(=CS4)C5=NC(=CS5)C6=NC(=C(O6)C7=CC=CC=C7)C(=O)NC(C(=O)N1)C(C)CC
InChI InChI=1S/C36H36N8O6S2/c1-6-17(3)25-30(45)37-13-24-38-21(14-48-24)33-43-27(19(5)49-33)36-40-23(16-52-36)35-39-22(15-51-35)34-44-28(29(50-34)20-11-9-8-10-12-20)32(47)42-26(18(4)7-2)31(46)41-25/h8-12,14-18,25-26H,6-7,13H2,1-5H3,(H,37,45)(H,41,46)(H,42,47)
InChI Key GARMIUZCKGLXIH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C36H36N8O6S2
Molecular Weight 740.90 g/mol
Exact Mass 740.21992324 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 5.40

Synonyms

Top
CHEBI:156428
NSC806989
NSC-806989

2D Structure

Top
2D Structure of Curacozole

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 98.33% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.70% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.45% 86.33%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 92.26% 87.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.14% 94.00%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 89.36% 88.84%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.36% 93.00%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.94% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 88.38% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 87.43% 90.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.24% 93.03%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.03% 95.50%
CHEMBL2996 Q05655 Protein kinase C delta 87.03% 97.79%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.90% 93.65%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.50% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 84.74% 95.93%
CHEMBL1937 Q92769 Histone deacetylase 2 83.49% 94.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.48% 90.71%
CHEMBL1801 P00747 Plasminogen 82.44% 92.44%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.39% 97.53%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.95% 95.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 81.87% 81.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.45% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 81.12% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.10% 91.11%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.99% 96.67%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.82% 95.48%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.75% 93.99%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.26% 100.00%

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 145720670
LOTUS LTS0219581
wikiData Q104166957