Brasilidine A
| Internal ID | 1f5b8db8-8592-4d05-9784-28704c3be046 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > N-alkylindoles |
| IUPAC Name | (2Z,3E)-5-methyl-2-[(1-methylindol-3-yl)methylidene]hexa-3,5-dienenitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16N2/c1-13(2)8-9-14(11-18)10-15-12-19(3)17-7-5-4-6-16(15)17/h4-10,12H,1H2,2-3H3/b9-8+,14-10- |
| InChI Key | ULSUVNSFRAUVIX-RBDUQRJVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H16N2 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.131348519 g/mol |
| Topological Polar Surface Area (TPSA) | 28.70 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEMBL464743 |
| (2Z,3E)-5-methyl-2-[(1-methylindol-3-yl)methylidene]hexa-3,5-dienenitrile |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.8964 | 89.64% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3722 | 37.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9189 | 91.89% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8457 | 84.57% |
| P-glycoprotein inhibitior | - | 0.7390 | 73.90% |
| P-glycoprotein substrate | - | 0.8208 | 82.08% |
| CYP3A4 substrate | + | 0.5566 | 55.66% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8038 | 80.38% |
| CYP3A4 inhibition | - | 0.5695 | 56.95% |
| CYP2C9 inhibition | + | 0.5163 | 51.63% |
| CYP2C19 inhibition | + | 0.6454 | 64.54% |
| CYP2D6 inhibition | - | 0.6803 | 68.03% |
| CYP1A2 inhibition | + | 0.6935 | 69.35% |
| CYP2C8 inhibition | - | 0.6337 | 63.37% |
| CYP inhibitory promiscuity | + | 0.7868 | 78.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8910 | 89.10% |
| Carcinogenicity (trinary) | Non-required | 0.4971 | 49.71% |
| Eye corrosion | - | 0.9132 | 91.32% |
| Eye irritation | - | 0.5646 | 56.46% |
| Skin irritation | - | 0.6079 | 60.79% |
| Skin corrosion | - | 0.9014 | 90.14% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8172 | 81.72% |
| Micronuclear | + | 0.7859 | 78.59% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.7906 | 79.06% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7046 | 70.46% |
| Acute Oral Toxicity (c) | III | 0.6600 | 66.00% |
| Estrogen receptor binding | + | 0.8704 | 87.04% |
| Androgen receptor binding | + | 0.7043 | 70.43% |
| Thyroid receptor binding | + | 0.8236 | 82.36% |
| Glucocorticoid receptor binding | + | 0.7072 | 70.72% |
| Aromatase binding | + | 0.7711 | 77.11% |
| PPAR gamma | + | 0.5411 | 54.11% |
| Honey bee toxicity | - | 0.8050 | 80.50% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8996 | 89.96% |
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 | 93.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.04% | 91.49% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 88.50% | 96.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.12% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.09% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.77% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.23% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.02% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10220556 |
| LOTUS | LTS0260543 |
| wikiData | Q2887599 |