[(1R,4aR)-5-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-1-yl]methyl 4-hydroxy-3-methoxybenzoate
| Internal ID | 9cdd1a78-8393-47df-94f1-91cfe57c1c9c |
| 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 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | CC(C)C1=CC2=CC=C3C(CCCC3(C2=C(C1=O)O)C)(C)COC(=O)C4=CC(=C(C=C4)O)OC |
| SMILES (Isomeric) | CC(C)C1=CC2=CC=C3[C@](CCC[C@]3(C2=C(C1=O)O)C)(C)COC(=O)C4=CC(=C(C=C4)O)OC |
| InChI | InChI=1S/C28H32O6/c1-16(2)19-13-17-8-10-22-27(3,11-6-12-28(22,4)23(17)25(31)24(19)30)15-34-26(32)18-7-9-20(29)21(14-18)33-5/h7-10,13-14,16,29,31H,6,11-12,15H2,1-5H3/t27-,28+/m0/s1 |
| InChI Key | UTQZRVCXAGMKIW-WUFINQPMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H32O6 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.30 |
| 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 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/cdd05ad0-85a8-11ee-86ea-9f1262b22058.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 4-hydroxy-3-methoxybenzoate")
| 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 | 98.90% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.71% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.97% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.10% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.50% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.65% | 96.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.35% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.69% | 86.33% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.55% | 96.61% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.17% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.92% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.22% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.47% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.19% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.18% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.48% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.03% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.30% | 99.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.04% | 92.62% |
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 | 163079241 |
| LOTUS | LTS0252119 |
| wikiData | Q105279031 |