[ADMAdda5,Dha7]MC-LR
| Internal ID | a7a2ed6d-a5d4-4c8f-94b0-7a004483abcf |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-5,12,19-trimethyl-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) | CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(=C)NC(=O)CCC(NC1=O)C(=O)O)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC(=O)C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)NC(=O)CC[C@@H](NC1=O)C(=O)O)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C |
| InChI | InChI=1S/C49H72N10O13/c1-25(2)22-37-46(67)59-40(48(70)71)29(6)42(63)56-35(16-13-21-52-49(50)51)45(66)55-34(18-17-26(3)23-27(4)38(72-32(9)60)24-33-14-11-10-12-15-33)28(5)41(62)57-36(47(68)69)19-20-39(61)53-30(7)43(64)54-31(8)44(65)58-37/h10-12,14-15,17-18,23,25,27-29,31,34-38,40H,7,13,16,19-22,24H2,1-6,8-9H3,(H,53,61)(H,54,64)(H,55,66)(H,56,63)(H,57,62)(H,58,65)(H,59,67)(H,68,69)(H,70,71)(H4,50,51,52)/b18-17+,26-23+/t27-,28-,29-,31+,34-,35-,36+,37-,38-,40+/m0/s1 |
| InChI Key | OXEWVIJLTMFSCK-RJPWZEGISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C49H72N10O13 |
| Molecular Weight | 1009.20 g/mol |
| Exact Mass | 1008.52803239 g/mol |
| Topological Polar Surface Area (TPSA) | 369.00 Ų |
| XlogP | 2.20 |
| CHEBI:220840 |
| DTXSID601047386 |
| NS00114480 |
| (5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-5,12,19-trimethyl-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 |
![2D Structure of [ADMAdda5,Dha7]MC-LR](https://plantaedb.com/storage/docs/compounds/2023/11/admadda5dha7mc-lr.jpg "2D Structure of [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 | 99.67% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.61% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.95% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.41% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.65% | 94.45% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.35% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.81% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.77% | 97.64% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.04% | 85.31% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.76% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.18% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.79% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.75% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.78% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.86% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.70% | 90.20% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.91% | 93.67% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.91% | 89.63% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.76% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.51% | 90.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.51% | 96.47% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.41% | 89.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.57% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.31% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.02% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.64% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.59% | 90.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.37% | 98.75% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.83% | 95.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.54% | 92.88% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.30% | 88.56% |
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| PubChem | 146684726 |
| LOTUS | LTS0163197 |
| wikiData | Q105202551 |