deamino-Val(2,3-dehydro)-DL-Val-DL-Tyr-DL-xiThr(1)-DL-Ala-Abu(2,3-dehydro)-DL-Glu-DL-Nle(Ph(4-OH))-(1)
| Internal ID | 41b937e1-19e9-4744-8c7e-a1f4f57e4c76 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[9-ethylidene-3-[4-(4-hydroxyphenyl)butyl]-15-[[3-(4-hydroxyphenyl)-2-[[3-methyl-2-(3-methylbut-2-enoylamino)butanoyl]amino]propanoyl]amino]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-6-yl]propanoic acid |
| SMILES (Canonical) | CC=C1C(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)N1)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)C)NC(=O)C=C(C)C)C)CCCCC3=CC=C(C=C3)O)CCC(=O)O |
| SMILES (Isomeric) | CC=C1C(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)N1)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(C(C)C)NC(=O)C=C(C)C)C)CCCCC3=CC=C(C=C3)O)CCC(=O)O |
| InChI | InChI=1S/C47H63N7O13/c1-8-33-42(61)50-34(21-22-38(58)59)43(62)51-35(12-10-9-11-29-13-17-31(55)18-14-29)47(66)67-28(7)40(46(65)48-27(6)41(60)49-33)54-44(63)36(24-30-15-19-32(56)20-16-30)52-45(64)39(26(4)5)53-37(57)23-25(2)3/h8,13-20,23,26-28,34-36,39-40,55-56H,9-12,21-22,24H2,1-7H3,(H,48,65)(H,49,60)(H,50,61)(H,51,62)(H,52,64)(H,53,57)(H,54,63)(H,58,59) |
| InChI Key | ROTNPXNPAMNTOL-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) | 308.00 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
| 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 | 99.70% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.58% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 97.47% | 99.35% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.93% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.15% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.80% | 90.20% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.82% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.20% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.19% | 90.08% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 89.33% | 85.11% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.01% | 93.10% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.75% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.70% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.37% | 95.56% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 88.26% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.26% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.23% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.98% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.83% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.63% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.53% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.42% | 89.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.50% | 93.67% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.62% | 95.38% |
| CHEMBL3468 | P55210 | Caspase-7 | 83.37% | 95.68% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.08% | 100.00% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.30% | 93.04% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.23% | 92.32% |
| CHEMBL1944 | P08473 | Neprilysin | 82.17% | 92.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.83% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.61% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.57% | 95.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.99% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.66% | 96.47% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.57% | 92.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.55% | 93.00% |
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 | 73237112 |
| LOTUS | LTS0132139 |
| wikiData | Q104196819 |