(5,6-dihydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl)methyl 3-methylbutanoate
| Internal ID | 43be45b4-3e3c-47b4-8c73-1a2b0ad19e6a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (5,6-dihydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl)methyl 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OCC1(CCCC2(C1CC(=O)C3=CC(=C(C(=C32)O)O)C(C)C)C)C |
| SMILES (Isomeric) | CC(C)CC(=O)OCC1(CCCC2(C1CC(=O)C3=CC(=C(C(=C32)O)O)C(C)C)C)C |
| InChI | InChI=1S/C25H36O5/c1-14(2)10-20(27)30-13-24(5)8-7-9-25(6)19(24)12-18(26)17-11-16(15(3)4)22(28)23(29)21(17)25/h11,14-15,19,28-29H,7-10,12-13H2,1-6H3 |
| InChI Key | MYXGWWKWFNXLQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O5 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 5.70 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.06% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.23% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.31% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.03% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.79% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.74% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.70% | 99.15% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.39% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.83% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.68% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.52% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.56% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.68% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.31% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.13% | 99.35% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.61% | 97.79% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.17% | 93.31% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.73% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.31% | 91.07% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.74% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.60% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.55% | 94.00% |
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 | 73832808 |
| LOTUS | LTS0072610 |
| wikiData | Q105175258 |