[(1S,4aS,10S,10aR)-5,10-dihydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl 3-methylbutanoate
| Internal ID | 979e0eb1-2223-4ba1-8e97-b3a796dfcdc3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aS,10S,10aR)-5,10-dihydroxy-1,4a-dimethyl-6-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(C1C(C=C3C2=C(C(=O)C(=C3)C(C)C)O)O)C)C |
| SMILES (Isomeric) | CC(C)CC(=O)OC[C@]1(CCC[C@]2([C@H]1[C@H](C=C3C2=C(C(=O)C(=C3)C(C)C)O)O)C)C |
| InChI | InChI=1S/C25H36O5/c1-14(2)10-19(27)30-13-24(5)8-7-9-25(6)20-16(12-18(26)23(24)25)11-17(15(3)4)21(28)22(20)29/h11-12,14-15,18,23,26,29H,7-10,13H2,1-6H3/t18-,23-,24+,25+/m0/s1 |
| InChI Key | HSASIEJGSABPIF-URPHZZJISA-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 | 4.50 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,10S,10aR)-5,10-dihydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/8f96c6d0-8657-11ee-a0c9-cbbf7fcdecc5.jpg "2D Structure of [(1S,4aS,10S,10aR)-5,10-dihydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-1-yl]methyl 3-methylbutanoate")
| 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 | 96.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.64% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.46% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.15% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.28% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.47% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.26% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.10% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.70% | 83.82% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.76% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.74% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.60% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.58% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.88% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.11% | 99.15% |
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 | 21591445 |
| LOTUS | LTS0198975 |
| wikiData | Q105032928 |