Bengamide B
| Internal ID | c52dd514-ff8d-4608-9631-d06a64d8e3bb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | [(3S,6S)-1-methyl-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-27(36)42-24-19-20-25(32(40)34(4)22-24)33-31(39)30(41-5)29(38)28(37)26(35)21-18-23(2)3/h18,21,23-26,28-30,35,37-38H,6-17,19-20,22H2,1-5H3,(H,33,39)/b21-18+/t24-,25-,26+,28-,29+,30+/m0/s1 |
| InChI Key | PFRKTXMXGDERHT-UCDUEDMDSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C32H58N2O8 |
| Molecular Weight | 598.80 g/mol |
| Exact Mass | 598.41931681 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 6.00 |
| 104947-69-5 |
| [(3S,6S)-1-methyl-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methylnon-6-enoyl]amino]azepan-3-yl] tetradecanoate |
| BengamideB |
| SCHEMBL909970 |
| CHEMBL446079 |
| AKOS025142071 |
| J-001295 |
| (6E)-6,7,8,9-Tetradeoxy-N-[(3S,6S)-hexahydro-1-methyl-2-oxo-6-[(1-oxotetradecyl)oxy]-1H-azepin-3-yl]-8-methyl-2-O-methyl-D-gulo-Non-6-enonamide |
| [(3S,6S)-1-methyl-7-oxo-6-[[(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-non-6-enoyl]amino]azepan-3-yl] tetradecanoate |
| 6-((4S,2R,3R,5R)-3,4,5-Trihydroxy-2-methoxy-8-methylnon-6-enoylamino)(3S,6S)-1-methyl-7-oxoazaperhydroepin-3-yl tetradecanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.96% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.82% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.98% | 99.17% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.26% | 92.12% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.19% | 89.63% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.07% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.21% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.23% | 95.71% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.45% | 97.29% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 90.08% | 95.34% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.95% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.78% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.64% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.23% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.41% | 91.81% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.40% | 91.24% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 88.26% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.59% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.94% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.70% | 92.86% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.38% | 85.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.18% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.78% | 94.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.51% | 90.08% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.37% | 95.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.41% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.41% | 93.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.94% | 96.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.82% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.42% | 96.61% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.40% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.36% | 92.88% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.76% | 98.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.75% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.36% | 96.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.36% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.15% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.06% | 91.19% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.88% | 91.03% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.64% | 95.36% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.55% | 96.33% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 80.12% | 81.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.00% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6444128 |
| LOTUS | LTS0184904 |
| wikiData | Q104403521 |