Doramectin congener 4
| Internal ID | f2ad7b90-6e9d-4881-be12-d0e676fcac08 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,4R,4'S,5'S,7S,9S,10Z,12Z,16Z,19R,21R)-6'-cyclohexyl-4',9-dihydroxy-7-methoxy-5',6,10,16-tetramethylspiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene-21,2'-oxane]-3,15-dione |
| SMILES (Canonical) | CC1C(CC2(CC3CC(O2)CC=C(C(=O)CC=CC=C(C4(CC(C(=CC4C(=O)O3)C)OC)O)C)C)OC1C5CCCCC5)O |
| SMILES (Isomeric) | C[C@H]1[C@H](C[C@]2(C[C@@H]3C[C@H](O2)C/C=C(\C(=O)C/C=C\C=C(/[C@@]4(C[C@@H](C(=C[C@H]4C(=O)O3)C)OC)O)\C)/C)OC1C5CCCCC5)O |
| InChI | InChI=1S/C36H52O8/c1-22-15-16-27-18-28(19-35(43-27)20-31(38)25(4)33(44-35)26-12-7-6-8-13-26)42-34(39)29-17-23(2)32(41-5)21-36(29,40)24(3)11-9-10-14-30(22)37/h9-11,15,17,25-29,31-33,38,40H,6-8,12-14,16,18-21H2,1-5H3/b10-9-,22-15-,24-11-/t25-,27+,28-,29-,31-,32-,33?,35-,36+/m0/s1 |
| InChI Key | XNDKDRSLGCMUMY-IJHXDUKHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H52O8 |
| Molecular Weight | 612.80 g/mol |
| Exact Mass | 612.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
| 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 | 97.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.00% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.52% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.53% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.02% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.56% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.47% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.38% | 94.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.30% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.16% | 94.75% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.61% | 86.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.62% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.61% | 97.28% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.56% | 94.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.29% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.19% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.07% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.87% | 89.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.38% | 97.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.35% | 93.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.90% | 93.04% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 83.83% | 99.29% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.09% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.40% | 92.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.48% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.45% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.91% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.18% | 86.33% |
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.
| There are no matching plants. |
| PubChem | 139585591 |
| LOTUS | LTS0032627 |
| wikiData | Q77479568 |