6-(3-methylbut-2-enyl)-1H-indole-2,3-dione
| Internal ID | 24d31eae-1cbf-4202-8994-873776df2c34 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | 6-(3-methylbut-2-enyl)-1H-indole-2,3-dione |
| SMILES (Canonical) | CC(=CCC1=CC2=C(C=C1)C(=O)C(=O)N2)C |
| SMILES (Isomeric) | CC(=CCC1=CC2=C(C=C1)C(=O)C(=O)N2)C |
| InChI | InChI=1S/C13H13NO2/c1-8(2)3-4-9-5-6-10-11(7-9)14-13(16)12(10)15/h3,5-7H,4H2,1-2H3,(H,14,15,16) |
| InChI Key | MWJAKDCTOHITQV-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 |
| 6-(3-methylbut-2-enyl)-1H-indole-2,3-dione |
| 6-(3'-Methylbuten-2'-yl)isatin |
| 6-Mbyi |
| 6-(3-methylbut-2-enyl)isatin |
| SCHEMBL17867186 |
| DTXSID60143684 |
| CHEBI:141376 |
| 6-(3'-methylbuten-2'-yl) isatin |
| 6-(3-Methylbut-2-en-1-yl)indoline-2,3-dione |
| 1H-Indole-2,3-dione, 6-(3-methyl-2-butenyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7398 | 73.98% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6764 | 67.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9318 | 93.18% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6097 | 60.97% |
| P-glycoprotein inhibitior | - | 0.9410 | 94.10% |
| P-glycoprotein substrate | - | 0.7523 | 75.23% |
| CYP3A4 substrate | - | 0.5603 | 56.03% |
| CYP2C9 substrate | + | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.8182 | 81.82% |
| CYP2C9 inhibition | + | 0.6663 | 66.63% |
| CYP2C19 inhibition | + | 0.5808 | 58.08% |
| CYP2D6 inhibition | - | 0.6779 | 67.79% |
| CYP1A2 inhibition | + | 0.8456 | 84.56% |
| CYP2C8 inhibition | - | 0.9387 | 93.87% |
| CYP inhibitory promiscuity | + | 0.8866 | 88.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5326 | 53.26% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | + | 0.6690 | 66.90% |
| Skin irritation | - | 0.7844 | 78.44% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6609 | 66.09% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8187 | 81.87% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5510 | 55.10% |
| Acute Oral Toxicity (c) | III | 0.6656 | 66.56% |
| Estrogen receptor binding | - | 0.4797 | 47.97% |
| Androgen receptor binding | + | 0.5709 | 57.09% |
| Thyroid receptor binding | - | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | + | 0.6640 | 66.40% |
| Aromatase binding | + | 0.7976 | 79.76% |
| PPAR gamma | - | 0.4835 | 48.35% |
| Honey bee toxicity | - | 0.8775 | 87.75% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8614 | 86.14% |
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 | 98.71% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.61% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 89.54% | 97.28% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.31% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.29% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.09% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.76% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.62% | 89.34% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.55% | 91.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.54% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.62% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.05% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.70% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.38% | 93.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.36% | 91.49% |
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.
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| There are no matching plants. |
| PubChem | 127747 |
| LOTUS | LTS0008015 |
| wikiData | Q75055035 |