5-[2-acetyloxy-5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]-2-methylpent-2-enoic acid
| Internal ID | 0dea241d-c97b-4a02-8e22-9289b7b4c5d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 5-[2-acetyloxy-5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]-2-methylpent-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O7/c1-16-10-11-23-28(6,22(16)15-21-25(31)18(3)19(4)35-27(21)34)14-12-24(36-20(5)30)29(23,7)13-8-9-17(2)26(32)33/h9,22-24,31H,1,8,10-15H2,2-7H3,(H,32,33) |
| InChI Key | XDFBIURKLOXORC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O7 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of 5-[2-acetyloxy-5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]-2-methylpent-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/45e5e050-85b9-11ee-8cd5-29f85a9ed7d0.jpg "2D Structure of 5-[2-acetyloxy-5-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]-2-methylpent-2-enoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.80% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.01% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.55% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.55% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.92% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.05% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.81% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.58% | 96.43% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.50% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.37% | 95.89% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.18% | 83.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.94% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.29% | 97.09% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.11% | 97.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.82% | 94.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.79% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.71% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.54% | 93.00% |
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 | 76181051 |
| LOTUS | LTS0228353 |
| wikiData | Q104200864 |