N-[3-(3-amino-3-oxopropyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-N-methylhexadeca-2,4,6,8,10,12,14-heptaenamide
| Internal ID | 715c33ef-1df3-4e2c-b577-32c6376d0f74 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[3-(3-amino-3-oxopropyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-N-methylhexadeca-2,4,6,8,10,12,14-heptaenamide |
| SMILES (Canonical) | CC=CC=CC=CC=CC=CC=CC=CC(=O)N(C)C1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)C)C)CCC(=O)N)C |
| SMILES (Isomeric) | CC=CC=CC=CC=CC=CC=CC=CC(=O)N(C)C1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(C)C)C)C)CCC(=O)N)C |
| InChI | InChI=1S/C38H54N6O8/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(46)44(7)33-28(6)52-38(51)29(22-23-31(39)45)42-35(48)27(5)40-34(47)26(4)41-36(49)30(24-25(2)3)43-37(33)50/h8-21,25-30,33H,22-24H2,1-7H3,(H2,39,45)(H,40,47)(H,41,49)(H,42,48)(H,43,50) |
| InChI Key | BHYCLFCOZPICKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H54N6O8 |
| Molecular Weight | 722.90 g/mol |
| Exact Mass | 722.40031270 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of N-[3-(3-amino-3-oxopropyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-N-methylhexadeca-2,4,6,8,10,12,14-heptaenamide](https://plantaedb.com/storage/docs/compounds/2023/11/d007c820-855c-11ee-808c-5518e0aa35f9.jpg "2D Structure of N-[3-(3-amino-3-oxopropyl)-6,9,16-trimethyl-12-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-N-methylhexadeca-2,4,6,8,10,12,14-heptaenamide")
| 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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 96.07% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.92% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.55% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.79% | 89.34% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.88% | 98.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.01% | 96.47% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 88.78% | 92.32% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.83% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.17% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.05% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.50% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.20% | 90.08% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.60% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.82% | 89.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.73% | 85.31% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.42% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.76% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.66% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.62% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.56% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.53% | 99.23% |
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 | 74089743 |
| LOTUS | LTS0084336 |
| wikiData | Q103816757 |