[Asp3]MC-LE
| Internal ID | a43d021f-d8e2-4654-9590-c7605f356eb0 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,15S,18S,19S,22R)-15-(2-carboxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-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)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)CCC(=O)O)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[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC(C)C)C(=O)O)CCC(=O)O)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C |
| InChI | InChI=1S/C47H67N7O14/c1-25(2)21-35-45(63)53-36(47(66)67)24-38(55)49-33(18-20-40(57)58)44(62)50-32(16-15-26(3)22-27(4)37(68-9)23-31-13-11-10-12-14-31)28(5)41(59)51-34(46(64)65)17-19-39(56)54(8)30(7)43(61)48-29(6)42(60)52-35/h10-16,22,25,27-29,32-37H,7,17-21,23-24H2,1-6,8-9H3,(H,48,61)(H,49,55)(H,50,62)(H,51,59)(H,52,60)(H,53,63)(H,57,58)(H,64,65)(H,66,67)/b16-15+,26-22+/t27-,28-,29+,32-,33-,34+,35-,36+,37-/m0/s1 |
| InChI Key | HQMYLLJIOJVPHJ-DLGNEXPNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C47H67N7O14 |
| Molecular Weight | 954.10 g/mol |
| Exact Mass | 953.47459984 g/mol |
| Topological Polar Surface Area (TPSA) | 316.00 Ų |
| XlogP | 2.40 |
| (Asp3)MC-LE |
| (5R,8S,11R,15S,18S,19S,22R)-15-(2-carboxyethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-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 |
| (5R,8S,11R,15S,18S,19S,22R)-15-(2-carboxyethyl)-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl)-1,5,19-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 |
| (5R,8S,11R,15S,18S,19S,22R)-15-(2-Carboxyethyl)-3,6,9,13,16,20-hexahydroxy-18-((3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate |
| (5R,8S,11R,15S,18S,19S,22R)-15-(2-Carboxyethyl)-3,6,9,13,16,20-hexahydroxy-18-[(3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylate |
| RefChem:69866 |
| (5R,8S,11R,15S,18S,19S,22R)-15-(2-carboxyethyl)-8-isobutyl-18-((1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,19-trimethyl-2-methylene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid |
| CHEBI:222413 |
| DTXSID801335256 |
| NS00114679 |
| There are more than 10 synonyms. If you wish to see them all click here. |
![2D Structure of [Asp3]MC-LE](https://plantaedb.com/storage/docs/compounds/2023/11/asp3mc-le.jpg "2D Structure of [Asp3]MC-LE")
| 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 | 99.95% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.90% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.85% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.94% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.61% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.15% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.65% | 99.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.75% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.68% | 90.08% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.34% | 90.20% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.09% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.83% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.01% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.26% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.00% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.96% | 91.71% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.19% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.49% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.66% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.99% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.73% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.67% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.81% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.58% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.93% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.67% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.10% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684963 |
| LOTUS | LTS0071474 |
| wikiData | Q104246744 |