(3R)-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
| Internal ID | f014a1c1-25bd-4905-9878-4531b67de31a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R)-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H74N10O11/c1-22(2)31-36(57)49-32(23(3)4)37(58)51-33(25(6)52)38(59)47-28(21-29(42)54)35(56)46-24(5)40(61)62-26(7)34(39(60)50-31)48-30(55)20-27(53)18-16-14-12-10-8-9-11-13-15-17-19-45-41(43)44/h22-28,31-34,52-53H,8-21H2,1-7H3,(H2,42,54)(H,46,56)(H,47,59)(H,48,55)(H,49,57)(H,50,60)(H,51,58)(H4,43,44,45)/t24-,25-,26-,27-,28-,31-,32+,33-,34+/m1/s1 |
| InChI Key | ZQMLIVBQFXSJNR-SRFHGSQESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C41H74N10O11 |
| Molecular Weight | 883.10 g/mol |
| Exact Mass | 882.55385321 g/mol |
| Topological Polar Surface Area (TPSA) | 349.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (3R)-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide](https://plantaedb.com/storage/docs/compounds/2023/11/c316f840-8534-11ee-b203-35e455329d0b.jpg "2D Structure of (3R)-N-[(3R,6R,9R,12S,15R,18S,19R)-6-(2-amino-2-oxoethyl)-9-[(1R)-1-hydroxyethyl]-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.14% | 96.47% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 91.48% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.11% | 99.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.67% | 96.61% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.47% | 90.71% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 87.20% | 96.11% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.18% | 98.57% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.76% | 94.66% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.14% | 97.29% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.02% | 90.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.87% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.56% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.50% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.45% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.29% | 94.45% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.21% | 83.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.69% | 94.73% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.02% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.80% | 92.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.70% | 96.90% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.20% | 95.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.20% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46900311 |
| LOTUS | LTS0219711 |
| wikiData | Q105381551 |