[4,4a-Diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-enyl)-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] 2-methylbutanoate
| Internal ID | 629b384b-7200-43a4-b365-93e078de8078 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | [4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-enyl)-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] 2-methylbutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O5/c1-7-16(3)9-10-24(6)18(5)11-22(28)25(15-27)19(14-26)12-20(13-21(24)25)30-23(29)17(4)8-2/h7,12,14-15,17-18,20-22,28H,1,3,8-11,13H2,2,4-6H3 |
| InChI Key | UESZYYLGCVWOTQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O5 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of [4,4a-Diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-enyl)-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] 2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7346f700-857d-11ee-b269-81da9ed354b4.jpg "2D Structure of [4,4a-Diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-enyl)-1,2,5,6,7,8a-hexahydronaphthalen-2-yl] 2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.96% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.25% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.12% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.54% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.70% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.91% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.87% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.48% | 96.47% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.23% | 89.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.00% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.94% | 91.19% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 81.69% | 89.92% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.25% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.22% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.06% | 95.50% |
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.
| Casearia membranacea |
| PubChem | 72786964 |
| LOTUS | LTS0075332 |
| wikiData | Q105271131 |