[D-Asp3,ADMAdda5,Dha7]MC-LR
| Internal ID | 69c6ff1a-fa87-4559-afc2-3860c80f2d3f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-5,19-dimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H70N10O13/c1-25(2)21-36-45(66)58-37(47(69)70)24-40(61)54-34(15-12-20-51-48(49)50)44(65)55-33(17-16-26(3)22-27(4)38(71-31(8)59)23-32-13-10-9-11-14-32)28(5)41(62)56-35(46(67)68)18-19-39(60)52-29(6)42(63)53-30(7)43(64)57-36/h9-11,13-14,16-17,22,25,27-28,30,33-38H,6,12,15,18-21,23-24H2,1-5,7-8H3,(H,52,60)(H,53,63)(H,54,61)(H,55,65)(H,56,62)(H,57,64)(H,58,66)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,30+,33-,34-,35+,36-,37+,38-/m0/s1 |
| InChI Key | PEAMJSDEWPXKFC-ZXQKFZIYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C48H70N10O13 |
| Molecular Weight | 995.10 g/mol |
| Exact Mass | 994.51238233 g/mol |
| Topological Polar Surface Area (TPSA) | 369.00 Ų |
| XlogP | 1.60 |
| DTXSID301047468 |
![2D Structure of [D-Asp3,ADMAdda5,Dha7]MC-LR](https://plantaedb.com/storage/docs/compounds/2023/11/d-asp3admadda5dha7mc-lr.jpg "2D Structure of [D-Asp3,ADMAdda5,Dha7]MC-LR")
| 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 | 99.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.61% | 96.61% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.26% | 83.82% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.91% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.00% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.86% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.67% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.11% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.50% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.29% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.42% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.12% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.72% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.69% | 90.20% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.46% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.78% | 82.69% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.66% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.41% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.29% | 90.08% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.89% | 89.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.61% | 96.47% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.75% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.58% | 98.75% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.54% | 97.05% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.37% | 93.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.22% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.59% | 100.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 82.10% | 98.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.17% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.44% | 92.88% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.43% | 88.56% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.42% | 95.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.36% | 92.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.14% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684722 |
| LOTUS | LTS0215238 |
| wikiData | Q105206841 |