[(1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-6,10-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl 3-methylbut-2-enoate
| Internal ID | affea9af-ecce-4401-a811-7d36267c9ff7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-6,10-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(C)C1=CC2=CC(=O)C3C(CCCC3(C2=C(C1=O)O)C)(C)COC(=O)C=C(C)C |
| SMILES (Isomeric) | CC(C)C1=CC2=CC(=O)[C@H]3[C@@](CCC[C@@]3(C2=C(C1=O)O)C)(C)COC(=O)C=C(C)C |
| InChI | InChI=1S/C25H32O5/c1-14(2)10-19(27)30-13-24(5)8-7-9-25(6)20-16(12-18(26)23(24)25)11-17(15(3)4)21(28)22(20)29/h10-12,15,23,29H,7-9,13H2,1-6H3/t23-,24+,25+/m0/s1 |
| InChI Key | WRJFPRGTSMXSFD-ISJGIBHGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O5 |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-6,10-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/75b80b60-85af-11ee-af50-79c21f398e27.jpg "2D Structure of [(1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-6,10-dioxo-7-propan-2-yl-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl 3-methylbut-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.03% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.00% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.70% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.63% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.72% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.55% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.55% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.26% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.92% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.66% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.25% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.57% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.33% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.10% | 96.00% |
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.
| Plectranthus purpuratus |
| PubChem | 21591441 |
| LOTUS | LTS0062538 |
| wikiData | Q105311341 |