[(3R,4aR)-5-hydroxy-1,1,4a-trimethyl-6-oxo-7-propan-2-yl-3,4-dihydro-2H-phenanthren-3-yl] 4-hydroxy-3-methoxybenzoate
| Internal ID | 8587183b-7e99-48d9-9b32-df94eba2f992 |
| 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-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | CC(C)C1=CC2=CC=C3C(CC(CC3(C2=C(C1=O)O)C)OC(=O)C4=CC(=C(C=C4)O)OC)(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)OC)C |
| InChI | InChI=1S/C28H32O6/c1-15(2)19-11-16-8-10-22-27(3,4)13-18(14-28(22,5)23(16)25(31)24(19)30)34-26(32)17-7-9-20(29)21(12-17)33-6/h7-12,15,18,29,31H,13-14H2,1-6H3/t18-,28-/m1/s1 |
| InChI Key | SZZZSXSDRALLHH-KWMCUTETSA-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 | 5.20 |
| 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-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/eb8eea20-859a-11ee-882a-e7a1c0a5f3c7.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-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 | 98.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.82% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.55% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.20% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.66% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.82% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.25% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.12% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.78% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.74% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.93% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.96% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.03% | 93.40% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.75% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.44% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.35% | 93.03% |
| CHEMBL3194 | P02766 | Transthyretin | 85.19% | 90.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.76% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.02% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.39% | 92.94% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.13% | 85.49% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.12% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.56% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.70% | 97.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.30% | 91.49% |
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 | 163037771 |
| LOTUS | LTS0078631 |
| wikiData | Q105264525 |