[3-[[1-[[1-[[2-Benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
| Internal ID | 899ffb04-b7ab-4399-874e-4ed1675f3f90 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | [3-[[1-[[1-[[2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate |
| SMILES (Canonical) | CC=C1C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(CCC3=CC=C(C=C3)O)NC(=O)C(C)NC(=O)C(COS(=O)(=O)O)O)C)C(C)C)CC4=CC=C(C=C4)O)C)CC5=CC=CC=C5)O |
| SMILES (Isomeric) | CC=C1C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C(CCC3=CC=C(C=C3)O)NC(=O)C(C)NC(=O)C(COS(=O)(=O)O)O)C)C(C)C)CC4=CC=C(C=C4)O)C)CC5=CC=CC=C5)O |
| InChI | InChI=1S/C53H68N8O18S/c1-7-36-46(67)57-38-23-24-42(65)61(51(38)72)40(26-32-11-9-8-10-12-32)52(73)60(6)39(25-33-15-20-35(63)21-16-33)48(69)58-43(28(2)3)53(74)79-30(5)44(50(71)55-36)59-47(68)37(22-17-31-13-18-34(62)19-14-31)56-45(66)29(4)54-49(70)41(64)27-78-80(75,76)77/h7-16,18-21,28-30,37-44,62-65H,17,22-27H2,1-6H3,(H,54,70)(H,55,71)(H,56,66)(H,57,67)(H,58,69)(H,59,68)(H,75,76,77) |
| InChI Key | QVBXBGIPSMEBEL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H68N8O18S |
| Molecular Weight | 1137.20 g/mol |
| Exact Mass | 1136.43722852 g/mol |
| Topological Polar Surface Area (TPSA) | 394.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [3-[[1-[[1-[[2-Benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/56d9d360-8690-11ee-a09f-e173565d880a.jpg "2D Structure of [3-[[1-[[1-[[2-Benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL248 | P08246 | Leukocyte elastase |
49 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.28% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.42% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.95% | 93.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.82% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.15% | 97.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.74% | 96.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.42% | 95.93% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 93.23% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.75% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.39% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.66% | 97.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.65% | 89.67% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.63% | 94.66% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.79% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.36% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.35% | 89.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.93% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.01% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.73% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.44% | 93.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.16% | 98.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.90% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.68% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.26% | 90.93% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.21% | 92.12% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.94% | 98.59% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.43% | 95.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.77% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.03% | 85.31% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.98% | 98.57% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.51% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.71% | 91.19% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.65% | 93.03% |
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 | 162924850 |
| LOTUS | LTS0123400 |
| wikiData | Q104196239 |