[(3R,4aR)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] 4-hydroxybenzoate
| Internal ID | 0af22c82-cb0b-4b89-8394-e2dce3f67e40 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(3R,4aR)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | CC(C)C1=CC2=CC=C3C(CC(CC3(C2=C(C1=O)O)C)OC(=O)C4=CC=C(C=C4)O)(C)C |
| SMILES (Isomeric) | CC(C)C1=CC2=CC=C3[C@](C2=C(C1=O)O)(C[C@@H](CC3(C)C)OC(=O)C4=CC=C(C=C4)O)C |
| InChI | InChI=1S/C27H30O5/c1-15(2)20-12-17-8-11-21-26(3,4)13-19(14-27(21,5)22(17)24(30)23(20)29)32-25(31)16-6-9-18(28)10-7-16/h6-12,15,19,28,30H,13-14H2,1-5H3/t19-,27-/m1/s1 |
| InChI Key | SYLIIAGUDJOQLG-XHCCPWGMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O5 |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of [(3R,4aR)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f2e8c450-85d7-11ee-af5b-d15b791fdd7a.jpg "2D Structure of [(3R,4aR)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] 4-hydroxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.97% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.14% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.15% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.69% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.65% | 91.19% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 90.87% | 97.53% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.82% | 91.49% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 89.31% | 94.97% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.00% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.85% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.76% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.24% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.14% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.79% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.73% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.64% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.89% | 91.07% |
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 | 163031129 |
| LOTUS | LTS0093374 |
| wikiData | Q105263638 |