Simplicilliumtide A
| Internal ID | a016ee85-90e9-469f-956b-611563b221bc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]benzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38N4O5/c1-17(2)15-22(25(33)30-21-14-10-9-13-20(21)28(36)37)31-26(34)23(16-19-11-7-6-8-12-19)32(5)27(35)24(29)18(3)4/h6-14,17-18,22-24H,15-16,29H2,1-5H3,(H,30,33)(H,31,34)(H,36,37)/t22-,23+,24-/m0/s1 |
| InChI Key | WVSUPNBMEHZSFN-VXNXHJTFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38N4O5 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.28422033 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
| 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 | 99.67% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.41% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.51% | 93.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.34% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.06% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 91.66% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.65% | 95.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 91.05% | 93.04% |
| CHEMBL3308 | P55212 | Caspase-6 | 90.56% | 97.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.27% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.79% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.10% | 93.56% |
| CHEMBL268 | P43235 | Cathepsin K | 87.57% | 96.85% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.12% | 97.36% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.82% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.95% | 95.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.87% | 97.14% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 81.39% | 92.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.37% | 89.34% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139586934 |
| LOTUS | LTS0186557 |
| wikiData | Q77517632 |