Brasilamide I
| Internal ID | 52764ef1-d946-4e71-a2c2-3da3dab87586 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols |
| IUPAC Name | (3Z)-3-[4-[4-hydroxy-4-(hydroxymethyl)cyclohexyl]-5-oxofuran-2-ylidene]-2-methylpropanamide |
| SMILES (Canonical) | CC(C=C1C=C(C(=O)O1)C2CCC(CC2)(CO)O)C(=O)N |
| SMILES (Isomeric) | CC(/C=C\1/C=C(C(=O)O1)C2CCC(CC2)(CO)O)C(=O)N |
| InChI | InChI=1S/C15H21NO5/c1-9(13(16)18)6-11-7-12(14(19)21-11)10-2-4-15(20,8-17)5-3-10/h6-7,9-10,17,20H,2-5,8H2,1H3,(H2,16,18)/b11-6- |
| InChI Key | IPIMCZYGNRWKDI-WDZFZDKYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H21NO5 |
| Molecular Weight | 295.33 g/mol |
| Exact Mass | 295.14197277 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL3581381 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8845 | 88.45% |
| Caco-2 | - | 0.7897 | 78.97% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8232 | 82.32% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.8996 | 89.96% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7568 | 75.68% |
| P-glycoprotein inhibitior | - | 0.9525 | 95.25% |
| P-glycoprotein substrate | - | 0.7718 | 77.18% |
| CYP3A4 substrate | + | 0.5535 | 55.35% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| CYP3A4 inhibition | - | 0.9600 | 96.00% |
| CYP2C9 inhibition | - | 0.8323 | 83.23% |
| CYP2C19 inhibition | - | 0.8000 | 80.00% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.8747 | 87.47% |
| CYP2C8 inhibition | - | 0.7960 | 79.60% |
| CYP inhibitory promiscuity | - | 0.9552 | 95.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5858 | 58.58% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8558 | 85.58% |
| Skin irritation | - | 0.7616 | 76.16% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7206 | 72.06% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5436 | 54.36% |
| skin sensitisation | - | 0.8597 | 85.97% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6816 | 68.16% |
| Acute Oral Toxicity (c) | III | 0.6035 | 60.35% |
| Estrogen receptor binding | + | 0.7782 | 77.82% |
| Androgen receptor binding | - | 0.5342 | 53.42% |
| Thyroid receptor binding | + | 0.5700 | 57.00% |
| Glucocorticoid receptor binding | + | 0.6269 | 62.69% |
| Aromatase binding | - | 0.6711 | 67.11% |
| PPAR gamma | + | 0.5751 | 57.51% |
| Honey bee toxicity | - | 0.9460 | 94.60% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.6577 | 65.77% |
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 | 98.72% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.16% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.46% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.58% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.35% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.16% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.69% | 98.03% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.46% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.98% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.67% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.39% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.47% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.89% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.84% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.66% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.01% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.65% | 96.47% |
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 | 122178810 |
| LOTUS | LTS0176034 |
| wikiData | Q77374227 |