[(1R,4aR)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl 3-methylbut-2-enoate
| Internal ID | b396d8f2-36e1-4b40-86e4-545f9dc2cd36 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,4aR)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(C)C1=CC2=CC=C3C(CCCC3(C2=C(C1=O)O)C)(C)COC(=O)C=C(C)C |
| SMILES (Isomeric) | CC(C)C1=CC2=CC=C3[C@](CCC[C@]3(C2=C(C1=O)O)C)(C)COC(=O)C=C(C)C |
| InChI | InChI=1S/C25H32O4/c1-15(2)12-20(26)29-14-24(5)10-7-11-25(6)19(24)9-8-17-13-18(16(3)4)22(27)23(28)21(17)25/h8-9,12-13,16,28H,7,10-11,14H2,1-6H3/t24-,25+/m0/s1 |
| InChI Key | UZURPRBJKYMPJJ-LOSJGSFVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O4 |
| Molecular Weight | 396.50 g/mol |
| Exact Mass | 396.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
![2D Structure of [(1R,4aR)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/ef50a9e0-81f0-11ee-a599-95dc918d2f2c.jpg "2D Structure of [(1R,4aR)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.13% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.64% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.09% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.07% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.48% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.81% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.87% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.65% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.53% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.88% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.26% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.86% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.02% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.56% | 82.69% |
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 strigosus |
| PubChem | 163055595 |
| LOTUS | LTS0140183 |
| wikiData | Q105282485 |