6-Bromo-2-(1,1-dimethyl-2-propenyl)-1h-indole-3-carbaldehyde
| Internal ID | e8ae9ff3-d1f6-4bc8-82be-58f2f6f063ad |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 6-bromo-2-(2-methylbut-3-en-2-yl)-1H-indole-3-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H14BrNO/c1-4-14(2,3)13-11(8-17)10-6-5-9(15)7-12(10)16-13/h4-8,16H,1H2,2-3H3 |
| InChI Key | SMRWVYZTPFJPCC-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C14H14BrNO |
| Molecular Weight | 292.17 g/mol |
| Exact Mass | 291.02588 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| AC1NT56Y |
| 6-bromo-2-(1,1-dimethyl-2-propenyl)-1h-indole-3-carbaldehyde |
| DTXSID20415910 |
| 6-bromo-2-(1,1-dimethyl-2-propenyl)-1H-indole-3-carboxaldehyde |
| InChI=1/C14H14BrNO/c1-4-14(2,3)13-11(8-17)10-6-5-9(15)7-12(10)16-13/h4-8,16H,1H2,2-3H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6126 | 61.26% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5274 | 52.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8452 | 84.52% |
| OATP1B3 inhibitior | + | 0.9491 | 94.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7209 | 72.09% |
| P-glycoprotein inhibitior | - | 0.9130 | 91.30% |
| P-glycoprotein substrate | - | 0.8682 | 86.82% |
| CYP3A4 substrate | - | 0.5190 | 51.90% |
| CYP2C9 substrate | - | 0.6099 | 60.99% |
| CYP2D6 substrate | - | 0.8502 | 85.02% |
| CYP3A4 inhibition | + | 0.6443 | 64.43% |
| CYP2C9 inhibition | - | 0.5537 | 55.37% |
| CYP2C19 inhibition | + | 0.7996 | 79.96% |
| CYP2D6 inhibition | - | 0.8028 | 80.28% |
| CYP1A2 inhibition | + | 0.8227 | 82.27% |
| CYP2C8 inhibition | - | 0.6289 | 62.89% |
| CYP inhibitory promiscuity | + | 0.7884 | 78.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6845 | 68.45% |
| Carcinogenicity (trinary) | Non-required | 0.5457 | 54.57% |
| Eye corrosion | - | 0.9668 | 96.68% |
| Eye irritation | + | 0.7761 | 77.61% |
| Skin irritation | - | 0.7057 | 70.57% |
| Skin corrosion | - | 0.9250 | 92.50% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4494 | 44.94% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.7927 | 79.27% |
| skin sensitisation | - | 0.6444 | 64.44% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7819 | 78.19% |
| Acute Oral Toxicity (c) | III | 0.6205 | 62.05% |
| Estrogen receptor binding | + | 0.8568 | 85.68% |
| Androgen receptor binding | + | 0.6554 | 65.54% |
| Thyroid receptor binding | + | 0.6674 | 66.74% |
| Glucocorticoid receptor binding | - | 0.5392 | 53.92% |
| Aromatase binding | + | 0.8092 | 80.92% |
| PPAR gamma | + | 0.7495 | 74.95% |
| Honey bee toxicity | - | 0.8426 | 84.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.19% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.85% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.93% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.31% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.73% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 88.31% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.18% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.24% | 83.57% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.01% | 97.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.94% | 89.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.01% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.87% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.79% | 97.23% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.21% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5324479 |
| LOTUS | LTS0131415 |
| wikiData | Q82224982 |