MC-HilAba
| Internal ID | 05de2aba-1313-4b92-9b29-b8791817402f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (5R,8S,11R,12S,15S,18S,19S,22R)-15-ethyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid |
| SMILES (Canonical) | CCC1C(=O)NC(C(C(=O)NC(CCC(=O)N(C(=C)C(=O)NC(C(=O)NC(C(=O)NC(C(C(=O)N1)C)C(=O)O)CC(C)CC)C)C)C(=O)O)C)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C |
| SMILES (Isomeric) | CC[C@H]1C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N(C(=C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N1)C)C(=O)O)C[C@@H](C)CC)C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C |
| InChI | InChI=1S/C48H71N7O12/c1-12-26(3)24-37-46(62)54-40(48(65)66)30(7)42(58)50-34(13-2)45(61)51-35(20-19-27(4)23-28(5)38(67-11)25-33-17-15-14-16-18-33)29(6)41(57)52-36(47(63)64)21-22-39(56)55(10)32(9)44(60)49-31(8)43(59)53-37/h14-20,23,26,28-31,34-38,40H,9,12-13,21-22,24-25H2,1-8,10-11H3,(H,49,60)(H,50,58)(H,51,61)(H,52,57)(H,53,59)(H,54,62)(H,63,64)(H,65,66)/b20-19+,27-23+/t26-,28-,29-,30-,31+,34-,35-,36+,37-,38-,40+/m0/s1 |
| InChI Key | RHSLRMNOYRZULY-LKKIUZQFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C48H71N7O12 |
| Molecular Weight | 938.10 g/mol |
| Exact Mass | 937.51607073 g/mol |
| Topological Polar Surface Area (TPSA) | 279.00 Ų |
| XlogP | 4.60 |
| DTXSID801333793 |
| 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 | 99.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.72% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.35% | 83.82% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.73% | 93.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 95.04% | 91.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.23% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.20% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.93% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.81% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.49% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.18% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.07% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.03% | 90.17% |
| CHEMBL3837 | P07711 | Cathepsin L | 83.23% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.15% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.75% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.32% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.12% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.96% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.41% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 146684966 |
| LOTUS | LTS0082276 |
| wikiData | Q104246748 |