5-Dimethylallylindole-3-carboxylic acid
| Internal ID | 88a3b4a7-7a06-4df9-905d-b6e0a7a3396d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives |
| IUPAC Name | 5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid |
| SMILES (Canonical) | CC(=CCC1=CC2=C(C=C1)NC=C2C(=O)O)C |
| SMILES (Isomeric) | CC(=CCC1=CC2=C(C=C1)NC=C2C(=O)O)C |
| InChI | InChI=1S/C14H15NO2/c1-9(2)3-4-10-5-6-13-11(7-10)12(8-15-13)14(16)17/h3,5-8,15H,4H2,1-2H3,(H,16,17) |
| InChI Key | QQVACXOIVZONIF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H15NO2 |
| Molecular Weight | 229.27 g/mol |
| Exact Mass | 229.110278721 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| SCHEMBL16431353 |
| 5-(3-methylbut-2-enyl)-1H-indole-3-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.7105 | 71.05% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4324 | 43.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9287 | 92.87% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5356 | 53.56% |
| P-glycoprotein inhibitior | - | 0.9441 | 94.41% |
| P-glycoprotein substrate | - | 0.7508 | 75.08% |
| CYP3A4 substrate | - | 0.6638 | 66.38% |
| CYP2C9 substrate | - | 0.5878 | 58.78% |
| CYP2D6 substrate | - | 0.8971 | 89.71% |
| CYP3A4 inhibition | - | 0.8187 | 81.87% |
| CYP2C9 inhibition | - | 0.5987 | 59.87% |
| CYP2C19 inhibition | - | 0.7195 | 71.95% |
| CYP2D6 inhibition | - | 0.8524 | 85.24% |
| CYP1A2 inhibition | + | 0.5223 | 52.23% |
| CYP2C8 inhibition | - | 0.8611 | 86.11% |
| CYP inhibitory promiscuity | - | 0.6225 | 62.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6403 | 64.03% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | + | 0.7306 | 73.06% |
| Skin irritation | - | 0.6962 | 69.62% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4624 | 46.24% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.7442 | 74.42% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8586 | 85.86% |
| Acute Oral Toxicity (c) | III | 0.6697 | 66.97% |
| Estrogen receptor binding | - | 0.5458 | 54.58% |
| Androgen receptor binding | - | 0.6793 | 67.93% |
| Thyroid receptor binding | - | 0.5255 | 52.55% |
| Glucocorticoid receptor binding | + | 0.7023 | 70.23% |
| Aromatase binding | + | 0.8404 | 84.04% |
| PPAR gamma | + | 0.7240 | 72.40% |
| Honey bee toxicity | - | 0.9342 | 93.42% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | + | 0.9393 | 93.93% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.07% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.81% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.12% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.55% | 98.75% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 85.23% | 88.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.98% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.49% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.40% | 91.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.82% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.76% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.94% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.60% | 87.67% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 80.07% | 90.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24828122 |
| LOTUS | LTS0053747 |
| wikiData | Q77518437 |