Brasilamide G
| Internal ID | 5803e4d7-09c7-4dd7-8b0e-bc5cc8774373 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (3Z)-2-methyl-3-[4-(4-methylidenecyclohexyl)-5-oxofuran-2-ylidene]propanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H19NO3/c1-9-3-5-11(6-4-9)13-8-12(19-15(13)18)7-10(2)14(16)17/h7-8,10-11H,1,3-6H2,2H3,(H2,16,17)/b12-7- |
| InChI Key | AXKHXUMOECWSPG-GHXNOFRVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H19NO3 |
| Molecular Weight | 261.32 g/mol |
| Exact Mass | 261.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 69.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL3581379 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.6493 | 64.93% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6705 | 67.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9143 | 91.43% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.8818 | 88.18% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8735 | 87.35% |
| P-glycoprotein inhibitior | - | 0.9277 | 92.77% |
| P-glycoprotein substrate | - | 0.8345 | 83.45% |
| CYP3A4 substrate | - | 0.5222 | 52.22% |
| CYP2C9 substrate | + | 0.6021 | 60.21% |
| CYP2D6 substrate | - | 0.8840 | 88.40% |
| CYP3A4 inhibition | - | 0.8855 | 88.55% |
| CYP2C9 inhibition | - | 0.7442 | 74.42% |
| CYP2C19 inhibition | - | 0.6635 | 66.35% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.6219 | 62.19% |
| CYP2C8 inhibition | - | 0.8384 | 83.84% |
| CYP inhibitory promiscuity | - | 0.8074 | 80.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8371 | 83.71% |
| Carcinogenicity (trinary) | Non-required | 0.4874 | 48.74% |
| Eye corrosion | - | 0.9425 | 94.25% |
| Eye irritation | - | 0.6559 | 65.59% |
| Skin irritation | - | 0.7565 | 75.65% |
| Skin corrosion | - | 0.9464 | 94.64% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7674 | 76.74% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | - | 0.8527 | 85.27% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7924 | 79.24% |
| Acute Oral Toxicity (c) | III | 0.6189 | 61.89% |
| Estrogen receptor binding | + | 0.5449 | 54.49% |
| Androgen receptor binding | - | 0.6220 | 62.20% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5806 | 58.06% |
| Aromatase binding | - | 0.5369 | 53.69% |
| PPAR gamma | - | 0.5579 | 55.79% |
| Honey bee toxicity | - | 0.9397 | 93.97% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9467 | 94.67% |
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 | 97.89% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.73% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.54% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.76% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.45% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.17% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.49% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.66% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.70% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.21% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.95% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.01% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.15% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 122178808 |
| LOTUS | LTS0120728 |
| wikiData | Q104920612 |