PlantaeDB Logo
Login Sign-up

Didemnimide C

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 3e2eef9b-388f-46ba-8139-910a0f14a502
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name 3-(1H-indol-3-yl)-4-(3-methylimidazol-4-yl)pyrrole-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H12N4O2/c1-20-8-17-7-12(20)14-13(15(21)19-16(14)22)10-6-18-11-5-3-2-4-9(10)11/h2-8,18H,1H3,(H,19,21,22)
InChI Key WVAGDTBMSZAWPO-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H12N4O2
Molecular Weight 292.29 g/mol
Exact Mass 292.09602564 g/mol
Topological Polar Surface Area (TPSA) 79.80 Ų
XlogP 0.80

Synonyms

Top
CHEBI:67328
SCHEMBL7003063
CHEMBL1789777
3-(1H-indol-3-yl)-4-(3-methylimidazol-4-yl)pyrrole-2,5-dione
3-(1H-indol-3-yl)-4-(1-methyl-1H-imidazol-5-yl)-1H-pyrrole-2,5-dione
Q27135785
1H-pyrrole-2,5-dione, 3-(1H-indol-3-yl)-4-(1-methyl-1H-imidazol-5-yl)-
InChI=1/C16H12N4O2/c1-20-8-17-7-12(20)14-13(15(21)19-16(14)22)10-6-18-11-5-3-2-4-9(10)11/h2-8,18H,1H3,(H,19,21,22

2D Structure

Top
2D Structure of Didemnimide C

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
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 96.16% 95.72%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.87% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.32% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 93.89% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.71% 96.09%
CHEMBL1951 P21397 Monoamine oxidase A 92.78% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.68% 94.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 91.31% 92.67%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 90.70% 80.96%
CHEMBL3045 P05771 Protein kinase C beta 89.77% 97.63%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 88.38% 93.65%
CHEMBL2535 P11166 Glucose transporter 88.36% 98.75%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 88.04% 88.84%
CHEMBL255 P29275 Adenosine A2b receptor 87.91% 98.59%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 87.74% 95.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.71% 94.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.70% 88.56%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 86.59% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.20% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.13% 96.39%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.74% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.86% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 83.61% 92.97%
CHEMBL5805 Q9NR97 Toll-like receptor 8 83.61% 96.25%
CHEMBL1781 P11387 DNA topoisomerase I 83.53% 97.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.18% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.65% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.80% 90.08%
CHEMBL2094108 P49354 Protein farnesyltransferase 81.48% 97.92%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.43% 96.67%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.91% 90.71%
CHEMBL299 P17252 Protein kinase C alpha 80.33% 98.03%

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 638698
LOTUS LTS0190471
wikiData Q27135785