(3S,6R,9S,12S,14E,16R,18S)-6-[(3-bromo-4-hydroxyphenyl)methyl]-3-[(1R)-1-hydroxyethyl]-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
| Internal ID | a00c4cf3-cf9e-4a78-b6d3-602de94f11e5 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6R,9S,12S,14E,16R,18S)-6-[(3-bromo-4-hydroxyphenyl)methyl]-3-[(1R)-1-hydroxyethyl]-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42BrN3O7/c1-15-10-16(2)12-18(4)40-29(39)25(20(6)34)32-27(37)23(14-21-8-9-24(35)22(30)13-21)33(7)28(38)19(5)31-26(36)17(3)11-15/h8-10,13,16-20,23,25,34-35H,11-12,14H2,1-7H3,(H,31,36)(H,32,37)/b15-10+/t16-,17-,18-,19-,20+,23+,25-/m0/s1 |
| InChI Key | XMMRJOSHYALLJK-OKJNZYHKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42BrN3O7 |
| Molecular Weight | 624.60 g/mol |
| Exact Mass | 623.22061 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (3S,6R,9S,12S,14E,16R,18S)-6-[(3-bromo-4-hydroxyphenyl)methyl]-3-[(1R)-1-hydroxyethyl]-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/cycloala-d-nmetyr3-br-thr-unk.jpg "2D Structure of (3S,6R,9S,12S,14E,16R,18S)-6-[(3-bromo-4-hydroxyphenyl)methyl]-3-[(1R)-1-hydroxyethyl]-7,9,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone")
| 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 | 99.39% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.76% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.35% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.97% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.25% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.25% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.44% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.66% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.32% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.62% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.00% | 97.25% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.71% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.95% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.91% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.62% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.36% | 94.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.48% | 90.93% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.37% | 98.57% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.08% | 96.37% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.57% | 86.92% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 83.84% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.31% | 86.33% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.20% | 95.34% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.04% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.38% | 99.17% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.36% | 93.65% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.10% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.17% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.02% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11505486 |
| LOTUS | LTS0078549 |
| wikiData | Q105331229 |