(1R,4R,5S,6R,7R,8S)-8-hydroxy-4-methoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one
| Internal ID | 8c1e6fd0-5b91-4f32-b0d1-05e64cd84007 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (1R,4R,5S,6R,7R,8S)-8-hydroxy-4-methoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one |
| SMILES (Canonical) | CC1C(C2C(C(=O)CC1(C2O)CC=C)OC)C3=CC4=C(C(=C3)OC)OCO4 |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H]2[C@H](C(=O)C[C@]1([C@H]2O)CC=C)OC)C3=CC4=C(C(=C3)OC)OCO4 |
| InChI | InChI=1S/C21H26O6/c1-5-6-21-9-13(22)18(25-4)17(20(21)23)16(11(21)2)12-7-14(24-3)19-15(8-12)26-10-27-19/h5,7-8,11,16-18,20,23H,1,6,9-10H2,2-4H3/t11-,16+,17-,18+,20+,21-/m1/s1 |
| InChI Key | VXXKWKZOZOQGRL-HHQNFVDUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (1R,4R,5S,6R,7R,8S)-8-hydroxy-4-methoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ba6ad800-853c-11ee-a697-852fb11926c2.jpg "2D Structure of (1R,4R,5S,6R,7R,8S)-8-hydroxy-4-methoxy-6-(7-methoxy-1,3-benzodioxol-5-yl)-7-methyl-1-prop-2-enylbicyclo[3.2.1]octan-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 | 98.95% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.12% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.70% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.28% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.68% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.48% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.29% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.19% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.64% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.90% | 86.33% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.68% | 86.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.87% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.72% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.55% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.47% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.81% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.38% | 94.80% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.38% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.38% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.32% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.04% | 90.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.86% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.49% | 90.71% |
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.
| Aniba taubertiana |
| PubChem | 162910676 |
| LOTUS | LTS0158649 |
| wikiData | Q105298812 |