N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12-(2-phenylethyl)-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
| Internal ID | 0daa8df1-6452-4f47-8435-495fa9151cd8 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12-(2-phenylethyl)-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H78N10O11/c1-28(2)38-43(64)53-34(23-22-32-19-15-14-16-20-32)42(63)57-39(30(4)58)44(65)54-35(24-25-36(48)60)41(62)52-29(3)46(67)68-31(5)40(45(66)56-38)55-37(61)27-33(59)21-17-12-10-8-6-7-9-11-13-18-26-51-47(49)50/h14-16,19-20,28-31,33-35,38-40,58-59H,6-13,17-18,21-27H2,1-5H3,(H2,48,60)(H,52,62)(H,53,64)(H,54,65)(H,55,61)(H,56,66)(H,57,63)(H4,49,50,51) |
| InChI Key | LNWPOYXBRLLPDK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H78N10O11 |
| Molecular Weight | 959.20 g/mol |
| Exact Mass | 958.58515334 g/mol |
| Topological Polar Surface Area (TPSA) | 349.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12-(2-phenylethyl)-15-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/unk-dl-xithr1-dl-val-dl-hphe-dl-xithr-dl-gln-dl-ala-1.jpg "2D Structure of N-[6-(3-amino-3-oxopropyl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12-(2-phenylethyl)-15-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.88% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.27% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.25% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.29% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.85% | 97.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.97% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.31% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.28% | 97.09% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.78% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.22% | 98.75% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.42% | 93.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162816473 |
| LOTUS | LTS0193562 |
| wikiData | Q104171142 |