Brasilamide C
| Internal ID | ba28645e-6400-4789-9a04-7b7708f4cb8d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (E)-5-[(6S)-5-(hydroxymethyl)-6-methyl-4-oxatricyclo[3.3.1.02,7]nonan-2-yl]-2-methyl-4-oxopent-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H23NO4/c1-9(14(17)20)3-12(19)6-15-8-21-16(7-18)5-11(15)4-13(15)10(16)2/h3,10-11,13,18H,4-8H2,1-2H3,(H2,17,20)/b9-3+/t10-,11?,13?,15?,16?/m0/s1 |
| InChI Key | LILJBIXCHRHJEL-INPHYROYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H23NO4 |
| Molecular Weight | 293.36 g/mol |
| Exact Mass | 293.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 89.60 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9103 | 91.03% |
| Caco-2 | - | 0.5771 | 57.71% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6163 | 61.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9196 | 91.96% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.8412 | 84.12% |
| OCT2 inhibitior | - | 0.8552 | 85.52% |
| BSEP inhibitior | - | 0.4675 | 46.75% |
| P-glycoprotein inhibitior | - | 0.9121 | 91.21% |
| P-glycoprotein substrate | - | 0.6075 | 60.75% |
| CYP3A4 substrate | + | 0.5786 | 57.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.7161 | 71.61% |
| CYP2C9 inhibition | - | 0.7413 | 74.13% |
| CYP2C19 inhibition | - | 0.7022 | 70.22% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | - | 0.8034 | 80.34% |
| CYP2C8 inhibition | - | 0.8585 | 85.85% |
| CYP inhibitory promiscuity | - | 0.7179 | 71.79% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5986 | 59.86% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9685 | 96.85% |
| Skin irritation | - | 0.7509 | 75.09% |
| Skin corrosion | - | 0.9324 | 93.24% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3606 | 36.06% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5069 | 50.69% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7237 | 72.37% |
| Acute Oral Toxicity (c) | III | 0.5973 | 59.73% |
| Estrogen receptor binding | + | 0.8974 | 89.74% |
| Androgen receptor binding | + | 0.6058 | 60.58% |
| Thyroid receptor binding | + | 0.5576 | 55.76% |
| Glucocorticoid receptor binding | + | 0.6685 | 66.85% |
| Aromatase binding | + | 0.5740 | 57.40% |
| PPAR gamma | + | 0.7048 | 70.48% |
| Honey bee toxicity | - | 0.8235 | 82.35% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7796 | 77.96% |
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 | 97.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.50% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.02% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.44% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.47% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.01% | 94.45% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 87.98% | 97.34% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.81% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.78% | 91.19% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.43% | 96.61% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.00% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.76% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.85% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.19% | 92.94% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 84.65% | 94.05% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.34% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.21% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.55% | 89.50% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 81.42% | 95.27% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.22% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.87% | 95.93% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.58% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583711 |
| LOTUS | LTS0256644 |
| wikiData | Q75065755 |