6-(3-methylbut-1-en-2-yl)-1H-indole-2,3-dione
| Internal ID | b0438f8a-19a3-4f04-a1e9-df298ac16b42 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | 6-(3-methylbut-1-en-2-yl)-1H-indole-2,3-dione |
| SMILES (Canonical) | CC(C)C(=C)C1=CC2=C(C=C1)C(=O)C(=O)N2 |
| SMILES (Isomeric) | CC(C)C(=C)C1=CC2=C(C=C1)C(=O)C(=O)N2 |
| InChI | InChI=1S/C13H13NO2/c1-7(2)8(3)9-4-5-10-11(6-9)14-13(16)12(10)15/h4-7H,3H2,1-2H3,(H,14,15,16) |
| InChI Key | DNOXGTYUBJDULO-UHFFFAOYSA-N |
| Popularity | 0 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 | 3.00 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8766 | 87.66% |
| Blood Brain Barrier | + | 0.8629 | 86.29% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6284 | 62.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9282 | 92.82% |
| OATP1B3 inhibitior | + | 0.9466 | 94.66% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9269 | 92.69% |
| P-glycoprotein inhibitior | - | 0.9537 | 95.37% |
| P-glycoprotein substrate | - | 0.8188 | 81.88% |
| CYP3A4 substrate | - | 0.6085 | 60.85% |
| CYP2C9 substrate | + | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8992 | 89.92% |
| CYP3A4 inhibition | - | 0.9452 | 94.52% |
| CYP2C9 inhibition | + | 0.5671 | 56.71% |
| CYP2C19 inhibition | + | 0.5229 | 52.29% |
| CYP2D6 inhibition | - | 0.6454 | 64.54% |
| CYP1A2 inhibition | + | 0.8400 | 84.00% |
| CYP2C8 inhibition | - | 0.9283 | 92.83% |
| CYP inhibitory promiscuity | + | 0.6984 | 69.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.5081 | 50.81% |
| Eye corrosion | - | 0.9743 | 97.43% |
| Eye irritation | + | 0.8021 | 80.21% |
| Skin irritation | - | 0.8016 | 80.16% |
| Skin corrosion | - | 0.9507 | 95.07% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5972 | 59.72% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.7555 | 75.55% |
| skin sensitisation | - | 0.8238 | 82.38% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5810 | 58.10% |
| Acute Oral Toxicity (c) | III | 0.6554 | 65.54% |
| Estrogen receptor binding | - | 0.5467 | 54.67% |
| Androgen receptor binding | + | 0.5798 | 57.98% |
| Thyroid receptor binding | + | 0.5187 | 51.87% |
| Glucocorticoid receptor binding | - | 0.5912 | 59.12% |
| Aromatase binding | + | 0.6511 | 65.11% |
| PPAR gamma | - | 0.4887 | 48.87% |
| Honey bee toxicity | - | 0.9052 | 90.52% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8549 | 85.49% |
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 | 97.24% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.25% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.02% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.35% | 95.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.40% | 92.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.55% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.92% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.93% | 93.03% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.95% | 90.24% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.92% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.15% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.96% | 86.33% |
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| PubChem | 53769478 |
| LOTUS | LTS0118458 |
| wikiData | Q105104141 |