(1aS,3aR,4S,7aR,7bR,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one
| Internal ID | cb8801a0-d063-4631-9b35-21236347b32d |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (1aS,3aR,4S,7aR,7bR,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one |
| SMILES (Canonical) | CC(C)C12CCC3C(=CC(=O)C4C3(CCCC4(C)O)C)C1O2 |
| SMILES (Isomeric) | CC(C)[C@@]12CC[C@H]3C(=CC(=O)[C@@H]4[C@@]3(CCC[C@]4(C)O)C)[C@@H]1O2 |
| InChI | InChI=1S/C19H28O3/c1-11(2)19-9-6-13-12(16(19)22-19)10-14(20)15-17(13,3)7-5-8-18(15,4)21/h10-11,13,15-16,21H,5-9H2,1-4H3/t13-,15+,16-,17+,18-,19-/m0/s1 |
| InChI Key | UPGREHAFOATQFI-GGURZLOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O3 |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (1aS,3aR,4S,7aR,7bR,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2d8fe4b0-8630-11ee-88e7-89701f6a7d87.jpg "2D Structure of (1aS,3aR,4S,7aR,7bR,9aS)-4-hydroxy-4,7a-dimethyl-9a-propan-2-yl-1a,3a,5,6,7,7b,8,9-octahydrophenanthro[1,2-b]oxiren-3-one")
| 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 | 96.35% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.74% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.66% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.26% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.54% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.72% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.64% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.49% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.39% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.77% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.01% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.54% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.14% | 93.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.36% | 85.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.74% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.94% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.81% | 90.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.79% | 92.62% |
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.
| Juniperus chinensis |
| PubChem | 101923617 |
| LOTUS | LTS0136422 |
| wikiData | Q105276791 |