Brasiliamide C
| Internal ID | d1f81eb0-030a-4fc0-8950-ebac8f9872ad |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 1-[(2E)-4-acetyl-2-benzylidene-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone |
| SMILES (Canonical) | CC(=O)N1CC(N(CC1=CC2=CC=CC=C2)C(=O)C)CC3=CC4=C(C(=C3)OC)OCO4 |
| SMILES (Isomeric) | CC(=O)N\1CC(N(C/C1=C\C2=CC=CC=C2)C(=O)C)CC3=CC4=C(C(=C3)OC)OCO4 |
| InChI | InChI=1S/C24H26N2O5/c1-16(27)25-14-21(10-19-11-22(29-3)24-23(12-19)30-15-31-24)26(17(2)28)13-20(25)9-18-7-5-4-6-8-18/h4-9,11-12,21H,10,13-15H2,1-3H3/b20-9+ |
| InChI Key | VWNJKIKLJYYOOD-AWQFTUOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H26N2O5 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.18417193 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| RefChem:917520 |
| 1-((2E)-4-acetyl-2-benzylidene-5-((7-methoxy-1,3-benzodioxol-5-yl)methyl)piperazin-1-yl)ethanone |
| TN12993 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9254 | 92.54% |
| Caco-2 | + | 0.7883 | 78.83% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4418 | 44.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9862 | 98.62% |
| P-glycoprotein inhibitior | + | 0.9405 | 94.05% |
| P-glycoprotein substrate | - | 0.5341 | 53.41% |
| CYP3A4 substrate | + | 0.6259 | 62.59% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | - | 0.8095 | 80.95% |
| CYP3A4 inhibition | + | 0.9067 | 90.67% |
| CYP2C9 inhibition | - | 0.6724 | 67.24% |
| CYP2C19 inhibition | - | 0.5609 | 56.09% |
| CYP2D6 inhibition | - | 0.8070 | 80.70% |
| CYP1A2 inhibition | - | 0.7021 | 70.21% |
| CYP2C8 inhibition | + | 0.5060 | 50.60% |
| CYP inhibitory promiscuity | + | 0.7686 | 76.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5312 | 53.12% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9780 | 97.80% |
| Skin irritation | - | 0.7886 | 78.86% |
| Skin corrosion | - | 0.9380 | 93.80% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8858 | 88.58% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5320 | 53.20% |
| skin sensitisation | - | 0.8695 | 86.95% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5425 | 54.25% |
| Acute Oral Toxicity (c) | III | 0.7190 | 71.90% |
| Estrogen receptor binding | + | 0.7286 | 72.86% |
| Androgen receptor binding | + | 0.7591 | 75.91% |
| Thyroid receptor binding | - | 0.5305 | 53.05% |
| Glucocorticoid receptor binding | + | 0.7722 | 77.22% |
| Aromatase binding | - | 0.5889 | 58.89% |
| PPAR gamma | + | 0.6269 | 62.69% |
| Honey bee toxicity | - | 0.7181 | 71.81% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5145 | 51.45% |
| Fish aquatic toxicity | + | 0.9772 | 97.72% |
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 | 99.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.44% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.43% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.10% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.34% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.31% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.49% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.31% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.70% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.46% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.39% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.20% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.00% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.55% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.80% | 97.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.43% | 97.21% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.31% | 89.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.20% | 96.77% |
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 | 101248976 |
| LOTUS | LTS0204430 |
| wikiData | Q105298183 |