N-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-2-formamido-3-methylpentanamide
| Internal ID | e1da6045-379f-4b61-93a0-07e9117924f7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-2-formamido-3-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H70N8O10/c1-12-26(7)34(45-23-53)40(56)50-36-28(9)62-44(60)37(25(5)6)51(10)42(58)32(21-24(3)4)48-39(55)33-15-14-20-46-52(33)43(59)35(27(8)13-2)49-38(54)31(47-41(36)57)22-29-16-18-30(61-11)19-17-29/h16-19,23-28,31-37,46H,12-15,20-22H2,1-11H3,(H,45,53)(H,47,57)(H,48,55)(H,49,54)(H,50,56) |
| InChI Key | HXFWPNXPSPZSFJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H70N8O10 |
| Molecular Weight | 871.10 g/mol |
| Exact Mass | 870.52149046 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of N-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-2-formamido-3-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/af5409a0-86fb-11ee-a550-ddc77d36024d.jpg "2D Structure of N-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-10,14-dimethyl-16-(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,23-hexazabicyclo[17.4.0]tricosan-9-yl]-2-formamido-3-methylpentanamide")
| 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 | 99.33% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.95% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.61% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.36% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.81% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.27% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.91% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.20% | 96.31% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.00% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.83% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.82% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.75% | 94.66% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.91% | 95.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.46% | 91.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.62% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.42% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.78% | 95.93% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 86.56% | 97.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.70% | 98.57% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 84.61% | 90.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.15% | 83.82% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.13% | 96.77% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.59% | 95.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.46% | 97.64% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 83.12% | 92.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.09% | 98.59% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.82% | 92.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.65% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.90% | 90.08% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 81.16% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.14% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.04% | 94.00% |
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compound!
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| PubChem | 162911326 |
| LOTUS | LTS0127079 |
| wikiData | Q104168489 |