(3S)-4-[[(2S,5R,8R,11R,12R,15R,18S,21S)-5-benzyl-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-2-(2-methylpropyl)-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]-3-(hexanoylamino)-4-oxobutanoic acid
| Internal ID | 96db7da8-f8c6-454b-958f-5eadd65e49b0 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S)-4-[[(2S,5R,8R,11R,12R,15R,18S,21S)-5-benzyl-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-2-(2-methylpropyl)-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]-3-(hexanoylamino)-4-oxobutanoic acid |
| SMILES (Canonical) | CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCCNC)O)CC(C)C)C)CC3=CC=CC=C3)C(C)C)C |
| SMILES (Isomeric) | CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1[C@H](OC(=O)[C@H](NC(=O)[C@H](N(C(=O)[C@@H](N2[C@H](CC[C@@H](C2=O)NC(=O)[C@H](NC1=O)CCCCNC)O)CC(C)C)C)CC3=CC=CC=C3)C(C)C)C |
| InChI | InChI=1S/C47H74N8O12/c1-9-10-12-20-36(56)49-33(26-38(58)59)42(61)53-40-29(6)67-47(66)39(28(4)5)52-43(62)34(25-30-17-13-11-14-18-30)54(8)46(65)35(24-27(2)3)55-37(57)22-21-32(45(55)64)51-41(60)31(50-44(40)63)19-15-16-23-48-7/h11,13-14,17-18,27-29,31-35,37,39-40,48,57H,9-10,12,15-16,19-26H2,1-8H3,(H,49,56)(H,50,63)(H,51,60)(H,52,62)(H,53,61)(H,58,59)/t29-,31-,32+,33+,34-,35+,37+,39-,40-/m1/s1 |
| InChI Key | QOZZMIMTOTZWNP-YFZLBOPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H74N8O12 |
| Molecular Weight | 943.10 g/mol |
| Exact Mass | 942.54261983 g/mol |
| Topological Polar Surface Area (TPSA) | 282.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (3S)-4-[[(2S,5R,8R,11R,12R,15R,18S,21S)-5-benzyl-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-2-(2-methylpropyl)-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]-3-(hexanoylamino)-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/14a4bc50-8572-11ee-a226-459e3ea0bcb0.jpg "2D Structure of (3S)-4-[[(2S,5R,8R,11R,12R,15R,18S,21S)-5-benzyl-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-2-(2-methylpropyl)-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]-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% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.61% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.51% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.89% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.52% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.02% | 91.11% |
| CHEMBL3468 | P55210 | Caspase-7 | 93.40% | 95.68% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.74% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.74% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.28% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.01% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.11% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.52% | 98.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.42% | 93.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.36% | 98.57% |
| CHEMBL3776 | Q14790 | Caspase-8 | 87.29% | 97.06% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.88% | 90.71% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.54% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.54% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.54% | 96.47% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 86.41% | 96.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.33% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.29% | 82.38% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.11% | 90.93% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.10% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.52% | 95.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.87% | 96.90% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.08% | 92.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.82% | 97.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.85% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.84% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.60% | 93.03% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 80.32% | 90.24% |
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 | 163035260 |
| LOTUS | LTS0195685 |
| wikiData | Q105225247 |