[(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate
| Internal ID | c5cb2ca1-ddd5-4579-860f-4395f00ad6c5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate |
| SMILES (Canonical) | CC(CC1=C(C2=CC(=O)C3C(CCCC3(C2=C(C1=O)O)C)(C)COC=O)O)O |
| SMILES (Isomeric) | C[C@@H](CC1=C(C2=CC(=O)[C@H]3[C@@](CCC[C@@]3(C2=C(C1=O)O)C)(C)COC=O)O)O |
| InChI | InChI=1S/C21H26O7/c1-11(23)7-13-16(25)12-8-14(24)19-20(2,9-28-10-22)5-4-6-21(19,3)15(12)18(27)17(13)26/h8,10-11,19,23,25,27H,4-7,9H2,1-3H3/t11-,19-,20+,21+/m0/s1 |
| InChI Key | OYRCBHVWIXQNCI-GWXWPONQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O7 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate](https://plantaedb.com/storage/docs/compounds/2023/11/668f4200-84ab-11ee-a70b-db2918de57b2.jpg "2D Structure of [(1S,4aS,10aR)-5,8-dihydroxy-7-[(2S)-2-hydroxypropyl]-1,4a-dimethyl-6,10-dioxo-2,3,4,10a-tetrahydrophenanthren-1-yl]methyl formate")
| 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 | 98.40% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.36% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.96% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.42% | 95.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.23% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.01% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.70% | 97.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.84% | 90.24% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.13% | 96.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.88% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.72% | 100.00% |
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.
| Lonicera bournei |
| Plectranthus lanuginosus |
| Viburnum cylindricum |
| PubChem | 162895502 |
| LOTUS | LTS0075900 |
| wikiData | Q105255879 |