7-(1,3-Benzodioxol-5-yl)-8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
| Internal ID | 34302ea3-8ab1-44ea-889c-2081e07dbb8c |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | 7-(1,3-benzodioxol-5-yl)-8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| SMILES (Canonical) | CC1C(C2(C(C1(C=C(C2=O)OC)CC=C)O)OC)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | CC1C(C2(C(C1(C=C(C2=O)OC)CC=C)O)OC)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C21H24O6/c1-5-8-20-10-16(24-3)18(22)21(25-4,19(20)23)17(12(20)2)13-6-7-14-15(9-13)27-11-26-14/h5-7,9-10,12,17,19,23H,1,8,11H2,2-4H3 |
| InChI Key | RTLORDLGFCTXOX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O6 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of 7-(1,3-Benzodioxol-5-yl)-8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-13-benzodioxol-5-yl-8-hydroxy-13-dimethoxy-6-methyl-5-prop-2-enylbicyclo321oct-3-en-2-one.jpg "2D Structure of 7-(1,3-Benzodioxol-5-yl)-8-hydroxy-1,3-dimethoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-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 | 98.78% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.71% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.83% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.61% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.85% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.24% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.11% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 89.95% | 89.76% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.78% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.77% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.08% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.07% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.59% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.01% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.92% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.01% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.99% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.71% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.48% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.30% | 96.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.02% | 90.24% |
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.
| Craibia grandiflora |
| Hopea parviflora |
| Hopea utilis |
| Licaria armeniaca |
| Ocotea aciphylla |
| Ocotea porosa |
| Upuna borneensis |
| Vitis betulifolia |
| Vitis coignetiae |
| Vitis heyneana |
| Vitis vinifera |
| PubChem | 75069493 |
| LOTUS | LTS0213728 |
| wikiData | Q83024755 |