6-(3-Methylbuta-1,3-dien-1-yl)-1H-indole-3-carboxylic acid
| Internal ID | faa0178e-c214-4493-bd03-af4b29cab022 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | 6-(3-methylbuta-1,3-dienyl)-1H-indole-3-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H13NO2/c1-9(2)3-4-10-5-6-11-12(14(16)17)8-15-13(11)7-10/h3-8,15H,1H2,2H3,(H,16,17) |
| InChI Key | DGRQZYNJXNNHBY-UHFFFAOYSA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C14H13NO2 |
| Molecular Weight | 227.26 g/mol |
| Exact Mass | 227.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 6-(3-methylbuta-1,3-dienyl)-1H-indole-3-carboxylic acid |
| DTXSID80785848 |
| 6-isoprenylindole-3-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.5776 | 57.76% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.4636 | 46.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9331 | 93.31% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5585 | 55.85% |
| P-glycoprotein inhibitior | - | 0.9327 | 93.27% |
| P-glycoprotein substrate | - | 0.8482 | 84.82% |
| CYP3A4 substrate | - | 0.6466 | 64.66% |
| CYP2C9 substrate | + | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.9019 | 90.19% |
| CYP3A4 inhibition | - | 0.7713 | 77.13% |
| CYP2C9 inhibition | + | 0.5156 | 51.56% |
| CYP2C19 inhibition | - | 0.5592 | 55.92% |
| CYP2D6 inhibition | - | 0.8990 | 89.90% |
| CYP1A2 inhibition | - | 0.5090 | 50.90% |
| CYP2C8 inhibition | - | 0.6865 | 68.65% |
| CYP inhibitory promiscuity | - | 0.7495 | 74.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6295 | 62.95% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | + | 0.8608 | 86.08% |
| Skin irritation | - | 0.6960 | 69.60% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5617 | 56.17% |
| Micronuclear | + | 0.7059 | 70.59% |
| Hepatotoxicity | + | 0.5774 | 57.74% |
| skin sensitisation | - | 0.7772 | 77.72% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7414 | 74.14% |
| Acute Oral Toxicity (c) | III | 0.6576 | 65.76% |
| Estrogen receptor binding | + | 0.7216 | 72.16% |
| Androgen receptor binding | + | 0.7146 | 71.46% |
| Thyroid receptor binding | + | 0.7389 | 73.89% |
| Glucocorticoid receptor binding | + | 0.6652 | 66.52% |
| Aromatase binding | + | 0.9074 | 90.74% |
| PPAR gamma | + | 0.8205 | 82.05% |
| Honey bee toxicity | - | 0.9146 | 91.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | + | 0.9050 | 90.50% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.08% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.09% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.10% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.78% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.67% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.63% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.66% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 83.53% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.71% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71362212 |
| LOTUS | LTS0148680 |
| wikiData | Q82751728 |