Veraguamide B
| Internal ID | 7647f87a-c389-4b39-a6ac-1a3883a7b7d3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H57BrN4O8/c1-20(2)27-33(44)40(11)29(22(5)6)36(47)49-30(23(7)8)34(45)41-19-15-16-25(41)32(43)39(10)28(21(3)4)35(46)48-26(17-13-12-14-18-37)24(9)31(42)38-27/h20-30H,12-13,15-17,19H2,1-11H3,(H,38,42)/t24-,25-,26+,27-,28-,29-,30-/m0/s1 |
| InChI Key | UQYHDSHIIDYSSP-PYYGQVSISA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C36H57BrN4O8 |
| Molecular Weight | 753.80 g/mol |
| Exact Mass | 752.33598 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 6.60 |
| (3S,6R,7S,10S,13S,16S,21aS)-6-(5-bromopent-4-yn-1-yl)-3,10,13,16-tetraisopropyl-2,7,12-trimethyldecahydro-6H-pyrrolo(2,1-f)(1,10)dioxa(4,7,13,16)tetraazacyclononadecine-1,4,8,11,14,17(7H,16H)-hexaone |
| (3S,6R,7S,10S,13S,16S,21aS)-6-(5-bromopent-4-yn-1-yl)-3,10,13,16-tetraisopropyl-2,7,12-trimethyldecahydro-6H-pyrrolo[2,1-f][1,10]dioxa[4,7,13,16]tetraazacyclononadecine-1,4,8,11,14,17(7H,16H)-hexaone |
| (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo(17.3.0)docosane-2,5,8,11,15,18-hexone |
| (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone |
| RefChem:193944 |
| CHEMBL1783106 |
| SCHEMBL29885818 |
| CHEBI:67331 |
| DTXSID201334767 |
| Q27135788 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.15% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.78% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.26% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.65% | 97.25% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 96.26% | 94.66% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 96.14% | 99.18% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 94.90% | 91.76% |
| CHEMBL3837 | P07711 | Cathepsin L | 94.79% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.72% | 95.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 92.53% | 95.51% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.81% | 82.38% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 91.28% | 92.12% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.68% | 85.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.63% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.25% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.00% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.98% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.97% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.60% | 98.59% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.01% | 88.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 85.82% | 98.57% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.40% | 80.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.33% | 95.50% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.49% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.38% | 96.43% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.12% | 93.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.38% | 100.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.35% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.31% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.03% | 95.92% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 81.70% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.55% | 96.38% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.03% | 94.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53355337 |
| LOTUS | LTS0020403 |
| wikiData | Q27135788 |