Brasilamide E
| Internal ID | 42249283-65fe-41c9-966d-b8ce303c6c78 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | (E)-2-methyl-3-[4-(4-methylidenecyclohexyl)furan-2-yl]prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NO2/c1-10-3-5-12(6-4-10)13-8-14(18-9-13)7-11(2)15(16)17/h7-9,12H,1,3-6H2,2H3,(H2,16,17)/b11-7+ |
| InChI Key | TWULTRQJGUTHML-YRNVUSSQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H19NO2 |
| Molecular Weight | 245.32 g/mol |
| Exact Mass | 245.141578849 g/mol |
| Topological Polar Surface Area (TPSA) | 56.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| (2E)-2-Methyl-3-(4-(4-methylidenecyclohexyl)furan-2-yl)prop-2-enimidate |
| (2E)-2-Methyl-3-[4-(4-methylidenecyclohexyl)furan-2-yl]prop-2-enimidate |
| (E)-2-methyl-3-(4-(4-methylidenecyclohexyl)furan-2-yl)prop-2-enamide |
| (E)-2-methyl-3-[4-(4-methylidenecyclohexyl)furan-2-yl]prop-2-enamide |
| RefChem:121239 |
| CHEMBL3581377 |
| CHEBI:213237 |
| (E)-2-methyl-3-[4-(4-methylidenecyclohexyl)uran-2-yl]prop-2-enamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5411 | 54.11% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Plasma membrane | 0.4855 | 48.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.8618 | 86.18% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8174 | 81.74% |
| P-glycoprotein inhibitior | - | 0.9205 | 92.05% |
| P-glycoprotein substrate | - | 0.8506 | 85.06% |
| CYP3A4 substrate | - | 0.5196 | 51.96% |
| CYP2C9 substrate | + | 0.6140 | 61.40% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8252 | 82.52% |
| CYP2C9 inhibition | - | 0.6282 | 62.82% |
| CYP2C19 inhibition | + | 0.5137 | 51.37% |
| CYP2D6 inhibition | - | 0.9269 | 92.69% |
| CYP1A2 inhibition | + | 0.5594 | 55.94% |
| CYP2C8 inhibition | - | 0.7386 | 73.86% |
| CYP inhibitory promiscuity | + | 0.5976 | 59.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Danger | 0.3886 | 38.86% |
| Eye corrosion | - | 0.9185 | 91.85% |
| Eye irritation | - | 0.7763 | 77.63% |
| Skin irritation | - | 0.7665 | 76.65% |
| Skin corrosion | - | 0.9621 | 96.21% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8668 | 86.68% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8508 | 85.08% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7521 | 75.21% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7492 | 74.92% |
| Acute Oral Toxicity (c) | III | 0.7162 | 71.62% |
| Estrogen receptor binding | - | 0.5067 | 50.67% |
| Androgen receptor binding | - | 0.5459 | 54.59% |
| Thyroid receptor binding | - | 0.5877 | 58.77% |
| Glucocorticoid receptor binding | + | 0.6344 | 63.44% |
| Aromatase binding | + | 0.7485 | 74.85% |
| PPAR gamma | + | 0.6475 | 64.75% |
| Honey bee toxicity | - | 0.9021 | 90.21% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8159 | 81.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.85% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.82% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.03% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.30% | 91.19% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.01% | 90.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.51% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.45% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.32% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.98% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.44% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71747915 |
| LOTUS | LTS0183893 |
| wikiData | Q77495363 |