3-Hydroxy-6-methoxy-1-methyl-3-(2-oxopropyl)indol-2-one
| Internal ID | 47170a22-376a-4f33-9ffe-5472e9eedfbb |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 3-hydroxy-6-methoxy-1-methyl-3-(2-oxopropyl)indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H15NO4/c1-8(15)7-13(17)10-5-4-9(18-3)6-11(10)14(2)12(13)16/h4-6,17H,7H2,1-3H3 |
| InChI Key | ATYFEMXIDJHYMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H15NO4 |
| Molecular Weight | 249.26 g/mol |
| Exact Mass | 249.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9100 | 91.00% |
| Caco-2 | + | 0.8040 | 80.40% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5233 | 52.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8956 | 89.56% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6825 | 68.25% |
| P-glycoprotein inhibitior | - | 0.9633 | 96.33% |
| P-glycoprotein substrate | - | 0.7463 | 74.63% |
| CYP3A4 substrate | + | 0.5278 | 52.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7505 | 75.05% |
| CYP3A4 inhibition | - | 0.8015 | 80.15% |
| CYP2C9 inhibition | - | 0.7528 | 75.28% |
| CYP2C19 inhibition | - | 0.7535 | 75.35% |
| CYP2D6 inhibition | - | 0.9233 | 92.33% |
| CYP1A2 inhibition | - | 0.6630 | 66.30% |
| CYP2C8 inhibition | - | 0.9348 | 93.48% |
| CYP inhibitory promiscuity | - | 0.8300 | 83.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5309 | 53.09% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.8144 | 81.44% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7474 | 74.74% |
| Micronuclear | + | 0.6259 | 62.59% |
| Hepatotoxicity | - | 0.5030 | 50.30% |
| skin sensitisation | - | 0.8849 | 88.49% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7679 | 76.79% |
| Acute Oral Toxicity (c) | III | 0.5858 | 58.58% |
| Estrogen receptor binding | + | 0.6664 | 66.64% |
| Androgen receptor binding | + | 0.5817 | 58.17% |
| Thyroid receptor binding | + | 0.5368 | 53.68% |
| Glucocorticoid receptor binding | - | 0.5322 | 53.22% |
| Aromatase binding | + | 0.6151 | 61.51% |
| PPAR gamma | + | 0.6011 | 60.11% |
| Honey bee toxicity | - | 0.9255 | 92.55% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.4402 | 44.02% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 96.58% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.12% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.56% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.41% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.59% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.58% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.40% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.88% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.31% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.97% | 96.00% |
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| PubChem | 163118843 |
| LOTUS | LTS0080746 |
| wikiData | Q105100142 |