(Dha7)MC-RR
| Internal ID | 7f9cede7-5da1-4f28-94fa-504db743f4d7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-2-methylidene-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)CCCN=C(N)N)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(=C)NC(=O)CC[C@@H](NC1=O)C(=O)O)C)CCCN=C(N)N)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/C48H73N13O12/c1-25(23-26(2)36(73-7)24-31-13-9-8-10-14-31)17-18-32-27(3)39(63)60-35(45(69)70)19-20-37(62)55-29(5)41(65)56-30(6)42(66)59-34(16-12-22-54-48(51)52)44(68)61-38(46(71)72)28(4)40(64)58-33(43(67)57-32)15-11-21-53-47(49)50/h8-10,13-14,17-18,23,26-28,30,32-36,38H,5,11-12,15-16,19-22,24H2,1-4,6-7H3,(H,55,62)(H,56,65)(H,57,67)(H,58,64)(H,59,66)(H,60,63)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/b18-17+,25-23+/t26-,27-,28-,30+,32-,33-,34-,35+,36-,38+/m0/s1 |
| InChI Key | ANEDRERLGQEWQI-UAWDZTONSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C48H73N13O12 |
| Molecular Weight | 1024.20 g/mol |
| Exact Mass | 1023.55016481 g/mol |
| Topological Polar Surface Area (TPSA) | 416.00 Ų |
| XlogP | -0.40 |
| [Dha7]MC-RR |
| 131022-02-1 |
| 7-Demethylmicrocystin RR |
| 7-Desmethyl-microcystin-RR |
| DTXSID101046040 |
| (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| Cyanoginosin LA, 1-(2,3-didehydroalanine)-3-L-arginine-5-L-arginine- |
| 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 | 99.58% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.33% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.41% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.26% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.52% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.05% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.85% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.60% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.27% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.15% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.94% | 90.20% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.07% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.78% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.48% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.11% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.74% | 90.71% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.46% | 93.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.06% | 93.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.34% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.21% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.54% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.42% | 90.17% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.20% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.12% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.08% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.36% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.36% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.01% | 85.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6441234 |
| LOTUS | LTS0086021 |
| wikiData | Q104246641 |