Methyl 3-[9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(2-methylbut-2-enoylamino)butanoyl]amino]propanoyl]amino]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoate
| Internal ID | e6d3b0db-7566-42e5-91a7-bfc09b8a9a3c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | methyl 3-[9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(2-methylbut-2-enoylamino)butanoyl]amino]propanoyl]amino]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H63N7O13/c1-9-26(5)40(58)53-38(25(3)4)45(63)52-36(24-30-16-20-32(56)21-17-30)44(62)54-39-28(7)67-47(65)35(13-11-12-29-14-18-31(55)19-15-29)51-43(61)34(22-23-37(57)66-8)50-42(60)33(10-2)49-41(59)27(6)48-46(39)64/h9-10,14-21,25,27-28,34-36,38-39,55-56H,11-13,22-24H2,1-8H3,(H,48,64)(H,49,59)(H,50,60)(H,51,61)(H,52,63)(H,53,58)(H,54,62) |
| InChI Key | IXGLDHSIKDIDTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C47H63N7O13 |
| Molecular Weight | 934.00 g/mol |
| Exact Mass | 933.44838509 g/mol |
| Topological Polar Surface Area (TPSA) | 297.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(2-methylbut-2-enoylamino)butanoyl]amino]propanoyl]amino]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/unk-dl-val-dl-tyr-dl-xithr1-dl-ala-abu23-dehydro-dl-gluome-dl-nvaph4-oh-1.jpg "2D Structure of Methyl 3-[9-ethylidene-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(2-methylbut-2-enoylamino)butanoyl]amino]propanoyl]amino]-3-[3-(4-hydroxyphenyl)propyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoate")
| 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 | 99.73% | 83.82% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.55% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.07% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.63% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.58% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.56% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.90% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.04% | 99.35% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.15% | 90.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.17% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.93% | 85.14% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 88.19% | 91.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 88.14% | 96.90% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.05% | 92.88% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.81% | 100.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 87.53% | 89.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.21% | 90.20% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.77% | 98.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.43% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.39% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.97% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.92% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.44% | 94.80% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.40% | 93.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.13% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.10% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.83% | 85.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.83% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.78% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.43% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.94% | 85.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 83.53% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.84% | 95.89% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.32% | 94.66% |
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 | 75080549 |
| LOTUS | LTS0219563 |
| wikiData | Q105122147 |