Kutzneride 1
| Internal ID | 27a4e9a2-d29b-4d76-8a23-9570cc780bbd |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-7-tert-butyl-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-25(30),26,28-trien-20-yl]-3-hydroxypropanoic acid |
| SMILES (Canonical) | CC1(CC1)C2C(=O)OC(C(=O)N3C(CCCN3)C(=O)NC(C(=O)NC(C(=O)N4C(CC5(C4NC6=C5C=CC(=C6Cl)Cl)O)C(=O)N2)C(CC(=O)O)O)COC)C(C)(C)C |
| SMILES (Isomeric) | CC1(CC1)[C@@H]2C(=O)O[C@H](C(=O)N3[C@@H](CCCN3)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N4[C@@H](C[C@@]5([C@H]4NC6=C5C=CC(=C6Cl)Cl)O)C(=O)N2)[C@H](CC(=O)O)O)COC)C(C)(C)C |
| InChI | InChI=1S/C37H49Cl2N7O12/c1-35(2,3)27-32(54)46-19(7-6-12-40-46)29(51)41-18(15-57-5)28(50)42-25(21(47)13-22(48)49)31(53)45-20(30(52)44-26(33(55)58-27)36(4)10-11-36)14-37(56)16-8-9-17(38)23(39)24(16)43-34(37)45/h8-9,18-21,25-27,34,40,43,47,56H,6-7,10-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)/t18-,19-,20-,21-,25+,26-,27+,34-,37+/m0/s1 |
| InChI Key | IAEFGGKMOTXDSA-DGKNJCPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H49Cl2N7O12 |
| Molecular Weight | 854.70 g/mol |
| Exact Mass | 853.2816254 g/mol |
| Topological Polar Surface Area (TPSA) | 265.00 Ų |
| XlogP | -0.70 |
| CHEMBL507102 |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.53% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.26% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.49% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.34% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.45% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.68% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.44% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.56% | 95.89% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 93.41% | 95.56% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 91.86% | 96.06% |
| CHEMBL228 | P31645 | Serotonin transporter | 90.33% | 95.51% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.29% | 97.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.72% | 91.03% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.18% | 89.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.10% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.00% | 95.56% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 87.89% | 97.78% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.34% | 97.05% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.52% | 86.92% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.85% | 95.62% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.40% | 90.93% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.24% | 80.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.55% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.41% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.10% | 94.73% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.83% | 95.00% |
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.
| Picea abies |
| PubChem | 11585982 |
| LOTUS | LTS0095801 |
| wikiData | Q77422591 |