3-methyl-6-[(3S,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one
| Internal ID | ccdf8ae8-a86c-4869-9373-c2d421f1e276 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-methyl-6-[(3S,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O5/c1-10-23(5)30(34)26(8)28(33)16-14-21(3)19-22(4)18-20(2)12-11-13-24(6)31(35)27(9)29-17-15-25(7)32(36)37-29/h10,12-15,17,19,26-28,30-31,33-35H,11,16,18H2,1-9H3/b20-12+,21-14+,22-19+,23-10+,24-13+/t26-,27?,28-,30-,31-/m1/s1 |
| InChI Key | GIMZZVKKCVKWLL-JNHOIBMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 7.90 |
| There are no found synonyms. |
![2D Structure of 3-methyl-6-[(3S,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/9300ae50-8736-11ee-af44-192618fdd927.jpg "2D Structure of 3-methyl-6-[(3S,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one")
| 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 | 97.51% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.12% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.98% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.00% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.95% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.05% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.54% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.47% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.98% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.15% | 91.07% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.85% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.94% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.29% | 89.00% |
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.
| There are no matching plants. |
| PubChem | 101692350 |
| LOTUS | LTS0142423 |
| wikiData | Q105009101 |