3-Acetonylidene-7-prenylindolin-2-one
| Internal ID | 49a82dd3-84ea-4d1c-981a-7afeb99d021d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | 7-(3-methylbut-2-enyl)-3-(2-oxopropylidene)-1H-indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H17NO2/c1-10(2)7-8-12-5-4-6-13-14(9-11(3)18)16(19)17-15(12)13/h4-7,9H,8H2,1-3H3,(H,17,19) |
| InChI Key | XVLLKXHIXKULDT-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C16H17NO2 |
| Molecular Weight | 255.31 g/mol |
| Exact Mass | 255.125928785 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7518 | 75.18% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6440 | 64.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9271 | 92.71% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6593 | 65.93% |
| P-glycoprotein inhibitior | - | 0.8795 | 87.95% |
| P-glycoprotein substrate | - | 0.7137 | 71.37% |
| CYP3A4 substrate | + | 0.5067 | 50.67% |
| CYP2C9 substrate | - | 0.5948 | 59.48% |
| CYP2D6 substrate | - | 0.8553 | 85.53% |
| CYP3A4 inhibition | - | 0.5492 | 54.92% |
| CYP2C9 inhibition | + | 0.7666 | 76.66% |
| CYP2C19 inhibition | + | 0.6343 | 63.43% |
| CYP2D6 inhibition | - | 0.7087 | 70.87% |
| CYP1A2 inhibition | + | 0.8211 | 82.11% |
| CYP2C8 inhibition | - | 0.8945 | 89.45% |
| CYP inhibitory promiscuity | + | 0.8224 | 82.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5587 | 55.87% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.7274 | 72.74% |
| Skin irritation | - | 0.7916 | 79.16% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3699 | 36.99% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6554 | 65.54% |
| skin sensitisation | - | 0.7986 | 79.86% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.7033 | 70.33% |
| Acute Oral Toxicity (c) | III | 0.6736 | 67.36% |
| Estrogen receptor binding | + | 0.8801 | 88.01% |
| Androgen receptor binding | + | 0.6527 | 65.27% |
| Thyroid receptor binding | - | 0.5489 | 54.89% |
| Glucocorticoid receptor binding | + | 0.8418 | 84.18% |
| Aromatase binding | + | 0.7458 | 74.58% |
| PPAR gamma | + | 0.7252 | 72.52% |
| Honey bee toxicity | - | 0.8973 | 89.73% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9249 | 92.49% |
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 | 97.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.96% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.64% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.59% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.91% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.78% | 94.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.51% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.43% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.81% | 93.03% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.55% | 97.28% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.50% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129830956 |
| LOTUS | LTS0167032 |
| wikiData | Q77563302 |