(3S,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
| Internal ID | 03fe370b-6ad3-49c5-b6cc-821060113839 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H49N5O7/c1-10-12-21-28(39)35-16-14-19(6)25(35)27(38)32-23(18(5)11-2)29(40)34(9)24(17(3)4)30(41)33(8)20(7)26(37)31-15-13-22(36)42-21/h10,17-21,23-25H,1,11-16H2,2-9H3,(H,31,37)(H,32,38)/t18-,19?,20-,21-,23-,24-,25-/m0/s1 |
| InChI Key | GZRXQMYGOOOMFR-JOFTUQRMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H49N5O7 |
| Molecular Weight | 591.70 g/mol |
| Exact Mass | 591.36319892 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (3S,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/14a470d0-85bc-11ee-82ce-5b953781e47c.jpg "2D Structure of (3S,10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-10,11,14,20-tetramethyl-13-propan-2-yl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone")
| 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 | 98.31% | 98.95% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.87% | 94.66% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.86% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.37% | 96.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.07% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.74% | 94.75% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.61% | 92.12% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 93.20% | 97.50% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.85% | 93.40% |
| CHEMBL228 | P31645 | Serotonin transporter | 92.79% | 95.51% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.86% | 98.59% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.11% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.05% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.01% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.94% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.80% | 93.67% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.18% | 98.57% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 87.18% | 92.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.05% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.34% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.02% | 91.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.58% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.49% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.80% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.82% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.57% | 88.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.92% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.35% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.27% | 91.11% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.88% | 95.34% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.99% | 94.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.82% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101589793 |
| LOTUS | LTS0051699 |
| wikiData | Q105024554 |