(4S)-4-acetamido-5-[(1S,4S,7R,10R,11S,14R,17S,20S,22R)-14-[(2R)-butan-2-yl]-20-[(2S)-butan-2-yl]-22-hydroxy-17-[(4-hydroxyphenyl)methyl]-10,18-dimethyl-4-(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-12-oxa-2,5,8,15,18,21-hexazatricyclo[19.3.1.07,11]pentacosan-8-yl]-5-oxopentanamide
| Internal ID | d1128086-9bc0-46e5-9b2a-eba0cac289b1 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (4S)-4-acetamido-5-[(1S,4S,7R,10R,11S,14R,17S,20S,22R)-14-[(2R)-butan-2-yl]-20-[(2S)-butan-2-yl]-22-hydroxy-17-[(4-hydroxyphenyl)methyl]-10,18-dimethyl-4-(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-12-oxa-2,5,8,15,18,21-hexazatricyclo[19.3.1.07,11]pentacosan-8-yl]-5-oxopentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H70N8O12/c1-10-24(5)36-46(65)66-39-26(7)22-53(43(62)30(48-27(8)55)16-18-34(47)57)38(39)42(61)50-32(20-23(3)4)40(59)49-31-17-19-35(58)54(44(31)63)37(25(6)11-2)45(64)52(9)33(41(60)51-36)21-28-12-14-29(56)15-13-28/h12-15,23-26,30-33,35-39,56,58H,10-11,16-22H2,1-9H3,(H2,47,57)(H,48,55)(H,49,59)(H,50,61)(H,51,60)/t24-,25+,26-,30+,31+,32+,33+,35-,36-,37+,38-,39+/m1/s1 |
| InChI Key | QMXYZAMGCKYKHQ-WNWHHKPNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H70N8O12 |
| Molecular Weight | 927.10 g/mol |
| Exact Mass | 926.51131970 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (4S)-4-acetamido-5-[(1S,4S,7R,10R,11S,14R,17S,20S,22R)-14-[(2R)-butan-2-yl]-20-[(2S)-butan-2-yl]-22-hydroxy-17-[(4-hydroxyphenyl)methyl]-10,18-dimethyl-4-(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-12-oxa-2,5,8,15,18,21-hexazatricyclo[19.3.1.07,11]pentacosan-8-yl]-5-oxopentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3bf8cec0-87e2-11ee-8634-4be188312991.jpg "2D Structure of (4S)-4-acetamido-5-[(1S,4S,7R,10R,11S,14R,17S,20S,22R)-14-[(2R)-butan-2-yl]-20-[(2S)-butan-2-yl]-22-hydroxy-17-[(4-hydroxyphenyl)methyl]-10,18-dimethyl-4-(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-12-oxa-2,5,8,15,18,21-hexazatricyclo[19.3.1.07,11]pentacosan-8-yl]-5-oxopentanamide")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.77% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.61% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.46% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.00% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.63% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.24% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.83% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.51% | 93.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 91.37% | 85.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.13% | 97.64% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.54% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.92% | 83.10% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.55% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.95% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.94% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.93% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.87% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.12% | 82.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.96% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.87% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.66% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.02% | 95.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.45% | 88.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.01% | 93.65% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.90% | 98.57% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.31% | 98.59% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.02% | 96.38% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.64% | 97.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.12% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.85% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.90% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.57% | 89.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.15% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.05% | 96.67% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 80.88% | 96.76% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.35% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.13% | 82.69% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.09% | 95.50% |
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 | 163037980 |
| LOTUS | LTS0085850 |
| wikiData | Q105224242 |