N-[(15Z)-2-benzyl-5-[(3-bromo-4-hydroxyphenyl)methyl]-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanamide
| Internal ID | 72ac136d-afef-40bc-87d5-3c0702f713f1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[(15Z)-2-benzyl-5-[(3-bromo-4-hydroxyphenyl)methyl]-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H67BrN8O12/c1-10-15-37(60)51-27(7)42(62)54-39(25(3)4)45(65)56-41-28(8)70-49(69)40(26(5)6)55-44(64)34(24-30-18-20-36(59)31(50)22-30)57(9)48(68)35(23-29-16-13-12-14-17-29)58-38(61)21-19-33(47(58)67)53-43(63)32(11-2)52-46(41)66/h11-14,16-18,20,22,25-28,33-35,38-41,59,61H,10,15,19,21,23-24H2,1-9H3,(H,51,60)(H,52,66)(H,53,63)(H,54,62)(H,55,64)(H,56,65)/b32-11-/t27-,28?,33?,34?,35?,38?,39?,40?,41?/m0/s1 |
| InChI Key | QGIQHZHVLBXUBA-JLZHWBFNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C49H67BrN8O12 |
| Molecular Weight | 1040.00 g/mol |
| Exact Mass | 1038.40618 g/mol |
| Topological Polar Surface Area (TPSA) | 282.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of N-[(15Z)-2-benzyl-5-[(3-bromo-4-hydroxyphenyl)methyl]-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-methylbutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/c49bcfb0-8569-11ee-b3ce-f1f301bde53a.jpg "2D Structure of N-[(15Z)-2-benzyl-5-[(3-bromo-4-hydroxyphenyl)methyl]-15-ethylidene-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-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 | 99.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.51% | 91.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.58% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.54% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.66% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.87% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.20% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.65% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.57% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 93.09% | 92.88% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.85% | 93.00% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 91.56% | 96.31% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.49% | 93.03% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.40% | 92.12% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.87% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.92% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.38% | 95.89% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.46% | 95.34% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.46% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.43% | 98.59% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 85.01% | 92.22% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.98% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.90% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.89% | 98.75% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 84.46% | 97.64% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.05% | 93.04% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.65% | 98.57% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.84% | 89.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.78% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.25% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.18% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.12% | 92.62% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.99% | 85.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.52% | 94.66% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.05% | 91.19% |
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 | 163184993 |
| LOTUS | LTS0077212 |
| wikiData | Q104203200 |