Pestalofone C
| Internal ID | 91206ddf-1c27-4f90-a8c2-f19f640650c0 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1S,3R,3'E,4'Z,5S,6S)-5-hydroxy-3'-[(1S,5S,6S)-5-hydroxy-1-(3-methylbut-2-enyl)-2-oxo-7-oxabicyclo[4.1.0]heptan-3-ylidene]-1'-methyl-1-(3-methylbut-2-enyl)-4'-(2-methylprop-2-enylidene)spiro[7-oxabicyclo[4.1.0]heptane-3,5'-cyclohexene]-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H40O6/c1-17(2)8-10-31-26(35)22(14-24(33)27(31)37-31)21-13-20(7)15-30(23(21)12-19(5)6)16-25(34)28-32(38-28,29(30)36)11-9-18(3)4/h8-9,12-13,24-25,27-28,33-34H,5,10-11,14-16H2,1-4,6-7H3/b22-21+,23-12-/t24-,25-,27-,28-,30+,31+,32-/m0/s1 |
| InChI Key | LJTKUBXRWULZKS-PDIAYQMFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H40O6 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 99.70 Ų |
| XlogP | 4.10 |
| CHEMBL522168 |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.50% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.93% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.92% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.39% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.25% | 89.34% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.09% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.44% | 97.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.35% | 91.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.84% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.72% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.46% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.40% | 91.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.60% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.44% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.35% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.77% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.00% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.35% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.27% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.70% | 97.28% |
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 | 44564030 |
| LOTUS | LTS0131081 |
| wikiData | Q105152763 |