(10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
| Internal ID | fd3e0712-be72-4756-b87a-e1eb7a3c707e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone |
| SMILES (Canonical) | CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(CCl)O)C)C)C(C)C)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)NCCC(=O)OC(C(=O)N2CCC[C@H]2C(=O)N1)CC(CCl)O)C)C)C(C)C)C |
| InChI | InChI=1S/C29H48ClN5O8/c1-8-17(4)23-28(41)34(7)24(16(2)3)29(42)33(6)18(5)25(38)31-12-11-22(37)43-21(14-19(36)15-30)27(40)35-13-9-10-20(35)26(39)32-23/h16-21,23-24,36H,8-15H2,1-7H3,(H,31,38)(H,32,39)/t17-,18-,19?,20-,21?,23-,24-/m0/s1 |
| InChI Key | WUTLOXOGFQPKLT-HLBVAFDWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H48ClN5O8 |
| Molecular Weight | 630.20 g/mol |
| Exact Mass | 629.3191412 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 1.50 |
| Destruxin chlorhydrin, SB-242543 |
| MFCD08274571 |
![2D Structure of (10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-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/destruxin-chlorhydrin-sb-242543.jpg "2D Structure of (10S,13S,16S,19S)-16-[(2S)-butan-2-yl]-3-(3-chloro-2-hydroxypropyl)-10,11,14-trimethyl-13-propan-2-yl-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 | 99.15% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.98% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.74% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.11% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 94.59% | 94.66% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 94.30% | 96.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.28% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.08% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.67% | 85.14% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.48% | 96.61% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 89.95% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.91% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.35% | 99.18% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 89.35% | 94.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.71% | 97.05% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.66% | 90.71% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 88.62% | 92.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.02% | 95.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.53% | 94.45% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.27% | 97.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.10% | 90.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.00% | 90.24% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.88% | 95.51% |
| CHEMBL3691 | Q13822 | Autotaxin | 84.43% | 96.39% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.05% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.81% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.77% | 89.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.53% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.06% | 95.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.92% | 98.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.51% | 82.38% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.35% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.30% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.28% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.93% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.92% | 91.03% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.64% | 95.56% |
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 | 102602381 |
| LOTUS | LTS0224957 |
| wikiData | Q104392388 |