[D-Leu1,Mdha-Cys7]MC-LR
| Internal ID | e0204e67-cd3c-433f-944e-45a223d7a96e |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(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(N(C(=O)CCC(NC1=O)C(=O)O)C)CSCC(C(=O)O)N)CC(C)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)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(N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)CSC[C@@H](C(=O)O)N)CC(C)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)/C |
| InChI | InChI=1S/C55H87N11O14S/c1-29(2)23-40-49(71)63-41(24-30(3)4)50(72)65-45(54(78)79)34(8)47(69)61-38(17-14-22-59-55(57)58)48(70)60-37(19-18-31(5)25-32(6)43(80-10)26-35-15-12-11-13-16-35)33(7)46(68)62-39(53(76)77)20-21-44(67)66(9)42(51(73)64-40)28-81-27-36(56)52(74)75/h11-13,15-16,18-19,25,29-30,32-34,36-43,45H,14,17,20-24,26-28,56H2,1-10H3,(H,60,70)(H,61,69)(H,62,68)(H,63,71)(H,64,73)(H,65,72)(H,74,75)(H,76,77)(H,78,79)(H4,57,58,59)/b19-18+,31-25+/t32-,33-,34-,36-,37-,38-,39+,40+,41-,42?,43-,45+/m0/s1 |
| InChI Key | CMGBBWNITZBJCW-QRELNUNZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C55H87N11O14S |
| Molecular Weight | 1158.40 g/mol |
| Exact Mass | 1157.61546767 g/mol |
| Topological Polar Surface Area (TPSA) | 432.00 Ų |
| XlogP | 0.10 |
| (D-Leu1,Mdha-Cys7)MC-LR |
| (5R,8S,11R,12S,15S,18S,19S,22R)-2-(((2R)-2-amino-2-carboxyethyl)sulfanylmethyl)-15-(3-(diaminomethylideneamino)propyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| (5R,8S,11R,12S,15S,18S,19S,22R)-2-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,12,19-trimethyl-5,8-bis(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| RefChem:210339 |
| DTXSID301046872 |
| NS00114661 |
![2D Structure of [D-Leu1,Mdha-Cys7]MC-LR](https://plantaedb.com/storage/docs/compounds/2023/11/d-leu1mdha-cys7mc-lr.jpg "2D Structure of [D-Leu1,Mdha-Cys7]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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.76% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.07% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.91% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.70% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 95.48% | 93.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.45% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.83% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.21% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.49% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.58% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.02% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.94% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.45% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.41% | 96.47% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.56% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.56% | 93.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.38% | 91.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.11% | 89.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.96% | 97.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.89% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.09% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.47% | 94.75% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.20% | 98.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.35% | 90.93% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.17% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 155802015 |
| LOTUS | LTS0109025 |
| wikiData | Q104246728 |