5-(3-methylbut-2-enyl)-1H-indole-2,3-dione
| Internal ID | ce0b1f28-34db-4c09-9295-c8efbe4fdf86 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | 5-(3-methylbut-2-enyl)-1H-indole-2,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H13NO2/c1-8(2)3-4-9-5-6-11-10(7-9)12(15)13(16)14-11/h3,5-7H,4H2,1-2H3,(H,14,15,16) |
| InChI Key | DRTSBKDWIKMSCI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H13NO2 |
| Molecular Weight | 215.25 g/mol |
| Exact Mass | 215.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 177957-18-5 |
| 1H-Indole-2,3-dione, 5-(3-methyl-2-butenyl)- (9CI) |
| Prenisatin |
| DRTSBKDWIKMSCI-UHFFFAOYSA- |
| InChI=1/C13H13NO2/c1-8(2)3-4-9-5-6-11-10(7-9)12(15)13(16)14-11/h3,5-7H,4H2,1-2H3,(H,14,15,16) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5505 | 55.05% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6625 | 66.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9397 | 93.97% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6425 | 64.25% |
| P-glycoprotein inhibitior | - | 0.9519 | 95.19% |
| P-glycoprotein substrate | - | 0.8456 | 84.56% |
| CYP3A4 substrate | - | 0.5547 | 55.47% |
| CYP2C9 substrate | + | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.8587 | 85.87% |
| CYP2C9 inhibition | + | 0.6415 | 64.15% |
| CYP2C19 inhibition | + | 0.5629 | 56.29% |
| CYP2D6 inhibition | - | 0.6296 | 62.96% |
| CYP1A2 inhibition | + | 0.8768 | 87.68% |
| CYP2C8 inhibition | - | 0.9471 | 94.71% |
| CYP inhibitory promiscuity | + | 0.8235 | 82.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5386 | 53.86% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | + | 0.5444 | 54.44% |
| Skin irritation | - | 0.7785 | 77.85% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5683 | 56.83% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7999 | 79.99% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.5600 | 56.00% |
| Acute Oral Toxicity (c) | III | 0.6858 | 68.58% |
| Estrogen receptor binding | - | 0.6116 | 61.16% |
| Androgen receptor binding | + | 0.5984 | 59.84% |
| Thyroid receptor binding | - | 0.6075 | 60.75% |
| Glucocorticoid receptor binding | - | 0.5704 | 57.04% |
| Aromatase binding | + | 0.8116 | 81.16% |
| PPAR gamma | + | 0.6202 | 62.02% |
| Honey bee toxicity | - | 0.9010 | 90.10% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8420 | 84.20% |
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 | 98.35% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.17% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.60% | 97.28% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.44% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.89% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.31% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.26% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.21% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.49% | 93.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.49% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.42% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.77% | 85.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.51% | 91.71% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.67% | 85.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.24% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.23% | 91.24% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.29% | 98.59% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.05% | 91.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.34% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10775052 |
| LOTUS | LTS0196664 |
| wikiData | Q77384062 |