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Didemnimide B

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

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Internal ID 36c3fa75-f027-4cfe-9efe-875e8c03b3f5
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name 3-(6-bromo-1H-indol-3-yl)-4-(1H-imidazol-5-yl)pyrrole-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H9BrN4O2/c16-7-1-2-8-9(4-18-10(8)3-7)12-13(11-5-17-6-19-11)15(22)20-14(12)21/h1-6,18H,(H,17,19)(H,20,21,22)
InChI Key JAEXYIAXFPZAAX-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C15H9BrN4O2
Molecular Weight 357.16 g/mol
Exact Mass 355.99089 g/mol
Topological Polar Surface Area (TPSA) 90.60 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.22
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEBI:67327
NSC708406
CHEMBL1789362
3-(6-bromo-1H-indol-3-yl)-4-(1H-imidazol-5-yl)pyrrole-2,5-dione
3-(6-bromo-1H-indol-3-yl)-4-(1H-imidazol-5-yl)-1H-pyrrole-2,5-dione
NSC-708406
NCI60_038378
Q27135784
1H-pyrrole-2,5-dione, 3-(6-bromo-1H-indol-3-yl)-4-(1H-imidazol-5-yl)-
InChI=1/C15H9BrN4O2/c16-7-1-2-8-9(4-18-10(8)3-7)12-13(11-5-17-6-19-11)15(22)20-14(12)21/h1-6,18H,(H,17,19)(H,20,21,22

2D Structure

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2D Structure of Didemnimide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9966 99.66%
Caco-2 + 0.5161 51.61%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.4303 43.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9206 92.06%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6372 63.72%
P-glycoprotein inhibitior - 0.8082 80.82%
P-glycoprotein substrate - 0.7914 79.14%
CYP3A4 substrate + 0.5340 53.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition + 0.5143 51.43%
CYP2C9 inhibition - 0.5618 56.18%
CYP2C19 inhibition - 0.6871 68.71%
CYP2D6 inhibition - 0.8287 82.87%
CYP1A2 inhibition + 0.7466 74.66%
CYP2C8 inhibition + 0.4883 48.83%
CYP inhibitory promiscuity + 0.6105 61.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7423 74.23%
Carcinogenicity (trinary) Non-required 0.5725 57.25%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.9857 98.57%
Skin irritation - 0.8388 83.88%
Skin corrosion - 0.9366 93.66%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5500 55.00%
Micronuclear + 0.9559 95.59%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.9139 91.39%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6007 60.07%
Acute Oral Toxicity (c) III 0.6014 60.14%
Estrogen receptor binding + 0.8361 83.61%
Androgen receptor binding + 0.7319 73.19%
Thyroid receptor binding + 0.5175 51.75%
Glucocorticoid receptor binding + 0.6579 65.79%
Aromatase binding + 0.8208 82.08%
PPAR gamma + 0.7704 77.04%
Honey bee toxicity - 0.8069 80.69%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8713 87.13%

Targets

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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
CHEMBL1951 P21397 Monoamine oxidase A 99.48% 91.49%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 97.20% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.44% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.57% 94.45%
CHEMBL3038469 P24941 CDK2/Cyclin A 92.94% 91.38%
CHEMBL202 P00374 Dihydrofolate reductase 92.43% 89.92%
CHEMBL2535 P11166 Glucose transporter 91.38% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.25% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 91.12% 94.75%
CHEMBL2996 Q05655 Protein kinase C delta 90.99% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.81% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.60% 92.88%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 90.48% 96.11%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 90.03% 80.96%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.00% 85.30%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.32% 94.62%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 89.24% 95.72%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.49% 85.49%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.12% 93.03%
CHEMBL255 P29275 Adenosine A2b receptor 87.34% 98.59%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 85.99% 93.24%
CHEMBL2581 P07339 Cathepsin D 85.90% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.91% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.63% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.15% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.01% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.94% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.16% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.54% 96.09%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.02% 96.67%

Plants that contains it

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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

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PubChem 398495
LOTUS LTS0018511
wikiData Q27135784