bengamide K
| Internal ID | b064bdad-9012-4b95-81e0-4639be950042 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-formyl-alpha amino acids and derivatives > N-formyl-alpha amino acids |
| IUPAC Name | [(3S,6S)-6-formamido-1-methyl-7-oxoazepan-3-yl] tetradecanoate |
| SMILES (Canonical) | CCCCCCCCCCCCCC(=O)OC1CCC(C(=O)N(C1)C)NC=O |
| SMILES (Isomeric) | CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@H](C(=O)N(C1)C)NC=O |
| InChI | InChI=1S/C22H40N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(26)28-19-15-16-20(23-18-25)22(27)24(2)17-19/h18-20H,3-17H2,1-2H3,(H,23,25)/t19-,20-/m0/s1 |
| InChI Key | WSSBADLNJHGESH-PMACEKPBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H40N2O4 |
| Molecular Weight | 396.60 g/mol |
| Exact Mass | 396.29880776 g/mol |
| Topological Polar Surface Area (TPSA) | 75.70 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| CHEMBL464531 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7429 | 74.29% |
| Caco-2 | - | 0.6327 | 63.27% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5920 | 59.20% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.8938 | 89.38% |
| OATP1B3 inhibitior | + | 0.9105 | 91.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8029 | 80.29% |
| P-glycoprotein inhibitior | - | 0.5341 | 53.41% |
| P-glycoprotein substrate | - | 0.5555 | 55.55% |
| CYP3A4 substrate | + | 0.6052 | 60.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8662 | 86.62% |
| CYP3A4 inhibition | - | 0.9099 | 90.99% |
| CYP2C9 inhibition | - | 0.8251 | 82.51% |
| CYP2C19 inhibition | - | 0.7986 | 79.86% |
| CYP2D6 inhibition | - | 0.9219 | 92.19% |
| CYP1A2 inhibition | - | 0.9165 | 91.65% |
| CYP2C8 inhibition | - | 0.8890 | 88.90% |
| CYP inhibitory promiscuity | - | 0.9644 | 96.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6806 | 68.06% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8789 | 87.89% |
| Skin irritation | - | 0.8038 | 80.38% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.8554 | 85.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7702 | 77.02% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5481 | 54.81% |
| skin sensitisation | - | 0.9116 | 91.16% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5869 | 58.69% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.6085 | 60.85% |
| Acute Oral Toxicity (c) | III | 0.6853 | 68.53% |
| Estrogen receptor binding | - | 0.5175 | 51.75% |
| Androgen receptor binding | - | 0.7214 | 72.14% |
| Thyroid receptor binding | + | 0.5437 | 54.37% |
| Glucocorticoid receptor binding | + | 0.6228 | 62.28% |
| Aromatase binding | - | 0.6580 | 65.80% |
| PPAR gamma | - | 0.6646 | 66.46% |
| Honey bee toxicity | - | 0.9544 | 95.44% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7938 | 79.38% |
| Fish aquatic toxicity | + | 0.6989 | 69.89% |
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 | 97.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.54% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.12% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.07% | 89.63% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.09% | 92.12% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.00% | 92.50% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.39% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.23% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.56% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.92% | 96.47% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.80% | 95.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.56% | 95.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.52% | 93.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.33% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.04% | 94.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.30% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.27% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.79% | 91.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.77% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.64% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.55% | 92.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.25% | 93.03% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.59% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.25% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.78% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.32% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.17% | 95.89% |
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 | 10548792 |
| LOTUS | LTS0244638 |
| wikiData | Q105312060 |