N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-9-(4-hydroxyphenyl)nona-2,4,6,8-tetraenamide
| Internal ID | dda9abc2-1eea-4cfc-be74-202095159321 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-9-(4-hydroxyphenyl)nona-2,4,6,8-tetraenamide |
| SMILES (Canonical) | CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(=O)N)C(C)C)NC(=O)C=CC=CC=CC=CC2=CC=C(C=C2)O)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CC(=O)N)C(C)C)NC(=O)C=CC=CC=CC=CC2=CC=C(C=C2)O)C |
| InChI | InChI=1S/C38H51N7O10/c1-6-22(4)32-38(54)55-23(5)33(43-30(49)14-12-10-8-7-9-11-13-24-15-17-25(46)18-16-24)37(53)44-31(21(2)3)36(52)42-26(19-28(39)47)34(50)41-27(20-29(40)48)35(51)45-32/h7-18,21-23,26-27,31-33,46H,6,19-20H2,1-5H3,(H2,39,47)(H2,40,48)(H,41,50)(H,42,52)(H,43,49)(H,44,53)(H,45,51) |
| InChI Key | NOXVAEGHELSLCZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H51N7O10 |
| Molecular Weight | 765.90 g/mol |
| Exact Mass | 765.36974085 g/mol |
| Topological Polar Surface Area (TPSA) | 278.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-9-(4-hydroxyphenyl)nona-2,4,6,8-tetraenamide](https://plantaedb.com/storage/docs/compounds/2023/11/ed17d400-86df-11ee-9615-111583469570.jpg "2D Structure of N-[6,9-bis(2-amino-2-oxoethyl)-3-butan-2-yl-16-methyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-9-(4-hydroxyphenyl)nona-2,4,6,8-tetraenamide")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.15% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.36% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.17% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.10% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.31% | 99.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.81% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.32% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.65% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.73% | 94.45% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.03% | 98.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.62% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.07% | 98.59% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.04% | 94.80% |
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 | 162923796 |
| LOTUS | LTS0221940 |
| wikiData | Q104179857 |