Brasilamide A
| Internal ID | 4bbc0d65-3888-4123-a246-5b38b2c27561 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (E)-5-[(6S)-5-hydroxy-6-methyl-3-oxo-4-oxatricyclo[3.3.1.02,7]nonan-2-yl]-2-methyl-4-oxopent-2-enamide |
| SMILES (Canonical) | CC1C2CC3C2(C(=O)OC1(C3)O)CC(=O)C=C(C)C(=O)N |
| SMILES (Isomeric) | C[C@H]1C2CC3C2(C(=O)OC1(C3)O)CC(=O)/C=C(\C)/C(=O)N |
| InChI | InChI=1S/C15H19NO5/c1-7(12(16)18)3-10(17)6-14-9-4-11(14)8(2)15(20,5-9)21-13(14)19/h3,8-9,11,20H,4-6H2,1-2H3,(H2,16,18)/b7-3+/t8-,9?,11?,14?,15?/m0/s1 |
| InChI Key | OVGVAJKXQUOAJE-FWYBQWRVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19NO5 |
| Molecular Weight | 293.31 g/mol |
| Exact Mass | 293.12632271 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| (E)-5-[(6S)-5-hydroxy-6-methyl-3-oxo-4-oxatricyclo[3.3.1.02,7]nonan-2-yl]-2-methyl-4-oxopent-2-enamide |
| (E)-5-((6S)-5-hydroxy-6-methyl-3-oxo-4-oxatricyclo(3.3.1.02,7)nonan-2-yl)-2-methyl-4-oxopent-2-enamide |
| RefChem:121238 |
| CHEBI:202507 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9423 | 94.23% |
| Caco-2 | - | 0.6829 | 68.29% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4738 | 47.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9484 | 94.84% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7382 | 73.82% |
| P-glycoprotein inhibitior | - | 0.9037 | 90.37% |
| P-glycoprotein substrate | - | 0.5412 | 54.12% |
| CYP3A4 substrate | + | 0.5934 | 59.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8817 | 88.17% |
| CYP3A4 inhibition | - | 0.7371 | 73.71% |
| CYP2C9 inhibition | - | 0.8779 | 87.79% |
| CYP2C19 inhibition | - | 0.8625 | 86.25% |
| CYP2D6 inhibition | - | 0.9338 | 93.38% |
| CYP1A2 inhibition | - | 0.8336 | 83.36% |
| CYP2C8 inhibition | - | 0.9019 | 90.19% |
| CYP inhibitory promiscuity | - | 0.9158 | 91.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4187 | 41.87% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9442 | 94.42% |
| Skin irritation | - | 0.6782 | 67.82% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4694 | 46.94% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.8385 | 83.85% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6355 | 63.55% |
| Acute Oral Toxicity (c) | III | 0.4177 | 41.77% |
| Estrogen receptor binding | + | 0.7489 | 74.89% |
| Androgen receptor binding | + | 0.6576 | 65.76% |
| Thyroid receptor binding | - | 0.5320 | 53.20% |
| Glucocorticoid receptor binding | + | 0.5384 | 53.84% |
| Aromatase binding | - | 0.5775 | 57.75% |
| PPAR gamma | + | 0.7153 | 71.53% |
| Honey bee toxicity | - | 0.8753 | 87.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8957 | 89.57% |
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 | 97.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.26% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.70% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.55% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.94% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.68% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.19% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.88% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.23% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.17% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.02% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.32% | 90.00% |
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 | 139584576 |
| LOTUS | LTS0110305 |
| wikiData | Q77371786 |