(E,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide
| Internal ID | cf6d90fe-6139-41a6-93e4-73419dc00423 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (E,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32N2O7/c1-10(2)5-8-13(22)14(23)15(24)16(27-4)17(25)19-12-7-6-11(21)9-20(3)18(12)26/h5,8,10-16,21-24H,6-7,9H2,1-4H3,(H,19,25)/b8-5+/t11-,12-,13+,14-,15+,16?/m0/s1 |
| InChI Key | PKRBZXVKAMNZBZ-LLVULLLQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H32N2O7 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.22095136 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| NSC716230 |
| NSC-716230 |
![2D Structure of (E,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/bengamide-z.jpg "2D Structure of (E,3R,4S,5R)-3,4,5-trihydroxy-N-[(3S,6S)-6-hydroxy-1-methyl-2-oxoazepan-3-yl]-2-methoxy-8-methylnon-6-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8074 | 80.74% |
| Caco-2 | - | 0.7016 | 70.16% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6201 | 62.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.8786 | 87.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7881 | 78.81% |
| P-glycoprotein inhibitior | - | 0.7444 | 74.44% |
| P-glycoprotein substrate | + | 0.5196 | 51.96% |
| CYP3A4 substrate | + | 0.6264 | 62.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8533 | 85.33% |
| CYP3A4 inhibition | - | 0.7844 | 78.44% |
| CYP2C9 inhibition | - | 0.9017 | 90.17% |
| CYP2C19 inhibition | - | 0.9076 | 90.76% |
| CYP2D6 inhibition | - | 0.9316 | 93.16% |
| CYP1A2 inhibition | - | 0.9189 | 91.89% |
| CYP2C8 inhibition | - | 0.9423 | 94.23% |
| CYP inhibitory promiscuity | - | 0.9967 | 99.67% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6301 | 63.01% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9826 | 98.26% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9227 | 92.27% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5489 | 54.89% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5730 | 57.30% |
| skin sensitisation | - | 0.8773 | 87.73% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5630 | 56.30% |
| Acute Oral Toxicity (c) | III | 0.6555 | 65.55% |
| Estrogen receptor binding | + | 0.6738 | 67.38% |
| Androgen receptor binding | - | 0.6509 | 65.09% |
| Thyroid receptor binding | + | 0.6035 | 60.35% |
| Glucocorticoid receptor binding | - | 0.4654 | 46.54% |
| Aromatase binding | - | 0.6508 | 65.08% |
| PPAR gamma | - | 0.6328 | 63.28% |
| Honey bee toxicity | - | 0.8354 | 83.54% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.5962 | 59.62% |
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 | 97.93% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.13% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.89% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.80% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.61% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.97% | 93.03% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.17% | 91.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.78% | 95.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.31% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.55% | 97.14% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.41% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.30% | 95.89% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 82.92% | 98.57% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.94% | 91.19% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 81.65% | 81.88% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.63% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.51% | 93.56% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.23% | 96.33% |
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 | 45027798 |
| LOTUS | LTS0109050 |
| wikiData | Q105210580 |