Bengamide F'
| Internal ID | 71622400-4811-4c1f-93c2-1924f5ef7c09 |
| 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)-1-methyl-2-oxoazepan-3-yl]dec-6-enamide |
| SMILES (Canonical) | CCC(C)C=CC(C(C(C(C(=O)NC1CCCCN(C1=O)C)OC)O)O)O |
| SMILES (Isomeric) | CCC(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)N[C@H]1CCCCN(C1=O)C)OC)O)O)O |
| InChI | InChI=1S/C19H34N2O6/c1-5-12(2)9-10-14(22)15(23)16(24)17(27-4)18(25)20-13-8-6-7-11-21(3)19(13)26/h9-10,12-17,22-24H,5-8,11H2,1-4H3,(H,20,25)/b10-9+/t12?,13-,14+,15-,16+,17+/m0/s1 |
| InChI Key | GCWWFKMAAAJKFO-DZBLVERUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H34N2O6 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.24168681 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -0.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| CHEMBL2063317 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7414 | 74.14% |
| Caco-2 | - | 0.5791 | 57.91% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5458 | 54.58% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8925 | 89.25% |
| OATP1B3 inhibitior | + | 0.8660 | 86.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8258 | 82.58% |
| P-glycoprotein inhibitior | - | 0.7043 | 70.43% |
| P-glycoprotein substrate | + | 0.5718 | 57.18% |
| CYP3A4 substrate | + | 0.5832 | 58.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8533 | 85.33% |
| CYP3A4 inhibition | - | 0.7152 | 71.52% |
| CYP2C9 inhibition | - | 0.9028 | 90.28% |
| CYP2C19 inhibition | - | 0.9193 | 91.93% |
| CYP2D6 inhibition | - | 0.8869 | 88.69% |
| CYP1A2 inhibition | - | 0.9071 | 90.71% |
| CYP2C8 inhibition | - | 0.8974 | 89.74% |
| CYP inhibitory promiscuity | - | 0.9931 | 99.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6404 | 64.04% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9814 | 98.14% |
| Skin irritation | - | 0.7580 | 75.80% |
| Skin corrosion | - | 0.9259 | 92.59% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5937 | 59.37% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5729 | 57.29% |
| skin sensitisation | - | 0.8766 | 87.66% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6553 | 65.53% |
| Acute Oral Toxicity (c) | III | 0.7017 | 70.17% |
| Estrogen receptor binding | + | 0.5739 | 57.39% |
| Androgen receptor binding | - | 0.5817 | 58.17% |
| Thyroid receptor binding | + | 0.5815 | 58.15% |
| Glucocorticoid receptor binding | + | 0.5636 | 56.36% |
| Aromatase binding | - | 0.6568 | 65.68% |
| PPAR gamma | - | 0.5961 | 59.61% |
| Honey bee toxicity | - | 0.8872 | 88.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.7145 | 71.45% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.96% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.89% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.04% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.73% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.12% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.66% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.53% | 93.10% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.45% | 91.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.43% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.59% | 93.67% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.35% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.58% | 95.89% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.48% | 96.25% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 84.34% | 98.33% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 84.16% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.97% | 96.61% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.77% | 95.36% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.20% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.79% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.65% | 90.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.61% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.52% | 92.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.29% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.07% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.62% | 95.50% |
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 | 11383607 |
| LOTUS | LTS0236979 |
| wikiData | Q77373542 |