N-[(2S)-1-[[(2S)-1-[[(3R,6S,9S,17S)-6-(2-amino-2-oxoethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
| Internal ID | f5278801-4dd9-4229-bd9d-b767fab1634a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(2S)-1-[[(2S)-1-[[(3R,6S,9S,17S)-6-(2-amino-2-oxoethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H64N8O13/c1-20(2)15-27-35(55)36(56)42(62)49-28(16-21(3)4)38(58)48-30(19-31(44)53)37(57)45-23(7)43(63)64-25(9)34(41(61)47-27)51-40(60)33(24(8)52)50-39(59)29(46-32(54)17-22(5)6)18-26-13-11-10-12-14-26/h10-14,20-25,27-30,33-34,52H,15-19H2,1-9H3,(H2,44,53)(H,45,57)(H,46,54)(H,47,61)(H,48,58)(H,49,62)(H,50,59)(H,51,60)/t23-,24?,25?,27?,28+,29+,30+,33+,34+/m1/s1 |
| InChI Key | WDOYVAJHZHVZQI-XVYFVSAESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H64N8O13 |
| Molecular Weight | 901.00 g/mol |
| Exact Mass | 900.45928413 g/mol |
| Topological Polar Surface Area (TPSA) | 327.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of N-[(2S)-1-[[(2S)-1-[[(3R,6S,9S,17S)-6-(2-amino-2-oxoethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/500c75c0-86cc-11ee-829f-510a186b88a4.jpg "2D Structure of N-[(2S)-1-[[(2S)-1-[[(3R,6S,9S,17S)-6-(2-amino-2-oxoethyl)-3,18-dimethyl-9,14-bis(2-methylpropyl)-2,5,8,11,12,13,16-heptaoxo-1-oxa-4,7,10,15-tetrazacyclooctadec-17-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide")
| 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 | 99.80% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.97% | 96.61% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.93% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.12% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.43% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.17% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.70% | 88.42% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.49% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.20% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.58% | 96.47% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.85% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.61% | 93.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 86.60% | 97.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.49% | 94.73% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.12% | 97.64% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.89% | 98.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.23% | 90.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.60% | 98.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.81% | 89.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 80.69% | 96.85% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.61% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.41% | 100.00% |
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 | 10724410 |
| LOTUS | LTS0178539 |
| wikiData | Q75069233 |