4-[[2-Benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
| Internal ID | f212b36c-26a4-4cc9-a240-b110606bfd66 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-[[2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C53H69N7O14/c1-6-7-9-14-42(64)54-39(28-43(65)66)49(69)58-45-31(4)74-52(72)44(30(2)3)57-50(70)40(25-19-32-15-20-35(61)21-16-32)59(5)53(73)60(29-34-12-10-8-11-13-34)46-41(63)26-24-37(47(46)67)55-48(68)38(56-51(45)71)27-33-17-22-36(62)23-18-33/h8,10-13,15-18,20-23,30-31,37-41,44-46,61-63H,6-7,9,14,19,24-29H2,1-5H3,(H,54,64)(H,55,68)(H,56,71)(H,57,70)(H,58,69)(H,65,66) |
| InChI Key | LJHPKJNLVFAGNP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C53H69N7O14 |
| Molecular Weight | 1028.20 g/mol |
| Exact Mass | 1027.49024990 g/mol |
| Topological Polar Surface Area (TPSA) | 310.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of 4-[[2-Benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a038f300-8550-11ee-8ab0-25d54c6585fe.jpg "2D Structure of 4-[[2-Benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid")
| 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 | 99.97% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.77% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.62% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.47% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.34% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.08% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.01% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.94% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.67% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.10% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.83% | 93.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.67% | 95.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.64% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.07% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.94% | 96.47% |
| CHEMBL3468 | P55210 | Caspase-7 | 86.50% | 95.68% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.05% | 90.93% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 85.85% | 100.00% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 85.65% | 95.93% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.17% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.12% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.88% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.74% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.19% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.13% | 89.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.96% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.71% | 90.71% |
| CHEMBL268 | P43235 | Cathepsin K | 82.61% | 96.85% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.46% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.36% | 82.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.15% | 89.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.05% | 93.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.53% | 98.57% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.47% | 92.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 81.47% | 96.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.67% | 98.59% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.42% | 97.33% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 139590680 |
| LOTUS | LTS0065656 |
| wikiData | Q104171003 |