Moroidin
| Internal ID | b6fca45f-2f1f-44bd-870c-4b5827bd4ab5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (8R,9S,12S,15S,18S,21S,27S)-21-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-10,13,16,19,22,25-hexaoxo-9-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]-8,15-di(propan-2-yl)-2,11,14,17,20,23,26,30,32-nonazapentacyclo[16.14.2.13,7.129,32.04,33]hexatriaconta-1(33),3,5,7(36),29(35),30-hexaene-27-carboxylic acid |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)NC2CC3=C(NC4=C3C=CC(=C4)C(C(C(=O)N1)NC(=O)C5CCC(=O)N5)C(C)C)N6C=C(CC(NC(=O)CNC(=O)C(NC2=O)CCCN=C(N)N)C(=O)O)N=C6)C(C)C |
| SMILES (Isomeric) | CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CC3=C(NC4=C3C=CC(=C4)[C@H]([C@@H](C(=O)N1)NC(=O)[C@@H]5CCC(=O)N5)C(C)C)N6C=C(C[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCN=C(N)N)C(=O)O)N=C6)C(C)C |
| InChI | InChI=1S/C47H66N14O10/c1-21(2)14-31-43(67)59-37(23(5)6)44(68)58-32-17-27-26-10-9-24(36(22(3)4)38(45(69)57-31)60-41(65)29-11-12-34(62)53-29)15-30(26)55-39(27)61-19-25(52-20-61)16-33(46(70)71)54-35(63)18-51-40(64)28(56-42(32)66)8-7-13-50-47(48)49/h9-10,15,19-23,28-29,31-33,36-38,55H,7-8,11-14,16-18H2,1-6H3,(H,51,64)(H,53,62)(H,54,63)(H,56,66)(H,57,69)(H,58,68)(H,59,67)(H,60,65)(H,70,71)(H4,48,49,50)/t28-,29-,31-,32-,33-,36+,37-,38-/m0/s1 |
| InChI Key | UCSHFBQCLZMAJY-QFMFBHDYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C47H66N14O10 |
| Molecular Weight | 987.10 g/mol |
| Exact Mass | 986.50863436 g/mol |
| Topological Polar Surface Area (TPSA) | 368.00 Ų |
| XlogP | 0.40 |
| CHEMBL5174779 |
| HY-N3996 |
| CS-0567034 |
| 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 | 100.00% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.87% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.57% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.23% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.96% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.61% | 85.14% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.50% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.55% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.05% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.38% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.89% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.60% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.49% | 90.08% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 92.47% | 90.24% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.02% | 88.56% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 91.77% | 80.71% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 90.78% | 87.16% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.27% | 97.64% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 89.71% | 99.09% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.61% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.27% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.07% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.20% | 89.00% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 88.02% | 91.79% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.70% | 98.59% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.46% | 89.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.06% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.51% | 96.47% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.48% | 93.10% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 86.17% | 90.71% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.11% | 83.10% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.63% | 97.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.44% | 99.23% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.18% | 97.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.63% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.97% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.58% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.70% | 93.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.58% | 95.58% |
| CHEMBL1628481 | P35414 | Apelin receptor | 81.46% | 97.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.34% | 95.89% |
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.
To see more specific details click the taxa you are interested in.
| Celosia argentea |
| Dendrocnide moroides |
| PubChem | 23247762 |
| LOTUS | LTS0034553 |
| wikiData | Q30693132 |