Pompanopeptin A
| Internal ID | 6def4851-1499-4c6c-a61a-bea413563931 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-(butanoylamino)-4-methylsulfinylbutanamide |
| SMILES (Canonical) | CCCC(=O)NC(CCS(=O)C)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCN=C(N)N)O)C(C)CC)C)CC3=CC(=C(C=C3)OC)Br)C(C)C)C |
| SMILES (Isomeric) | CCCC(=O)N[C@@H](CCS(=O)C)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCCN=C(N)N)O)[C@@H](C)CC)C)CC3=CC(=C(C=C3)OC)Br)C(C)C)C |
| InChI | InChI=1S/C46H73BrN10O12S/c1-10-13-34(58)51-30(19-21-70(9)67)40(61)55-37-26(6)69-45(66)36(24(3)4)54-41(62)32(23-27-15-17-33(68-8)28(47)22-27)56(7)44(65)38(25(5)11-2)57-35(59)18-16-31(43(57)64)53-39(60)29(52-42(37)63)14-12-20-50-46(48)49/h15,17,22,24-26,29-32,35-38,59H,10-14,16,18-21,23H2,1-9H3,(H,51,58)(H,52,63)(H,53,60)(H,54,62)(H,55,61)(H4,48,49,50)/t25-,26+,29-,30-,31-,32-,35+,36-,37-,38-,70?/m0/s1 |
| InChI Key | KHHPHRPDQUMGBB-LLNFQSNNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H73BrN10O12S |
| Molecular Weight | 1070.10 g/mol |
| Exact Mass | 1068.43135 g/mol |
| Topological Polar Surface Area (TPSA) | 343.00 Ų |
| XlogP | 1.40 |
| DTXSID901046220 |
| 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 | 99.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.25% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.59% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.20% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.21% | 93.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.10% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.72% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 95.19% | 92.88% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.99% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.31% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.39% | 96.61% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 93.05% | 96.76% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 91.93% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.68% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.56% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.98% | 98.59% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.62% | 97.14% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.46% | 98.57% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.13% | 96.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.81% | 96.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.52% | 93.67% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 89.43% | 85.83% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.98% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.50% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.39% | 96.90% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.78% | 82.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.76% | 93.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 86.72% | 96.31% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.54% | 95.38% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.34% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.07% | 86.33% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 86.07% | 99.52% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.01% | 98.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.99% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.77% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.82% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.61% | 91.19% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.92% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.86% | 93.56% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 82.52% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.44% | 100.00% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 81.97% | 93.92% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.65% | 89.62% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.53% | 94.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.51% | 97.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.22% | 94.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.22% | 92.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24862182 |
| LOTUS | LTS0213521 |
| wikiData | Q104203225 |