Bengamide E
| Internal ID | 486f021c-8d85-4253-b439-face5eded714 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H30N2O6/c1-10(2)7-8-12(20)13(21)14(22)15(25-3)17(24)19-11-6-4-5-9-18-16(11)23/h7-8,10-15,20-22H,4-6,9H2,1-3H3,(H,18,23)(H,19,24)/b8-7+/t11-,12+,13-,14+,15+/m0/s1 |
| InChI Key | QBOZJYBWSKZELU-XMBAGFDESA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C17H30N2O6 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.21038668 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| 118477-03-5 |
| (E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S)-2-oxoazepan-3-yl]non-6-enamide |
| SCHEMBL587721 |
| CHEMBL376628 |
| CHEBI:188639 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6077 | 60.77% |
| Caco-2 | - | 0.8203 | 82.03% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6435 | 64.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9343 | 93.43% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9334 | 93.34% |
| P-glycoprotein inhibitior | - | 0.8113 | 81.13% |
| P-glycoprotein substrate | - | 0.5776 | 57.76% |
| CYP3A4 substrate | + | 0.5438 | 54.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8533 | 85.33% |
| CYP3A4 inhibition | - | 0.9012 | 90.12% |
| CYP2C9 inhibition | - | 0.9062 | 90.62% |
| CYP2C19 inhibition | - | 0.9157 | 91.57% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.9057 | 90.57% |
| CYP2C8 inhibition | - | 0.8931 | 89.31% |
| CYP inhibitory promiscuity | - | 0.9915 | 99.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6946 | 69.46% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9785 | 97.85% |
| Skin irritation | - | 0.7400 | 74.00% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6901 | 69.01% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5130 | 51.30% |
| skin sensitisation | - | 0.8753 | 87.53% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6068 | 60.68% |
| Acute Oral Toxicity (c) | III | 0.6530 | 65.30% |
| Estrogen receptor binding | + | 0.6133 | 61.33% |
| Androgen receptor binding | - | 0.6064 | 60.64% |
| Thyroid receptor binding | + | 0.6662 | 66.62% |
| Glucocorticoid receptor binding | - | 0.5124 | 51.24% |
| Aromatase binding | - | 0.6890 | 68.90% |
| PPAR gamma | + | 0.5222 | 52.22% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.7592 | 75.92% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.81% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 96.05% | 92.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 92.32% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.93% | 91.11% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.74% | 91.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.16% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.51% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.99% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.89% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.89% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.56% | 92.62% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.47% | 93.10% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.88% | 96.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.52% | 90.71% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 82.47% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.09% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.75% | 89.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.73% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.63% | 95.89% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 80.89% | 97.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.84% | 95.56% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.77% | 89.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.49% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.39% | 90.08% |
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 | 6444155 |
| LOTUS | LTS0187035 |
| wikiData | Q105217935 |