(4R)-4-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one
| Internal ID | ef714ef9-e4d8-4687-877a-88a3eb53cadc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (4R)-4-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one |
| SMILES (Canonical) | CC(C(=O)C1=CC2=C(C=C1)OCO2)C3(C=C(C(=O)C=C3OC)CC=C)OC |
| SMILES (Isomeric) | C[C@@H](C(=O)C1=CC2=C(C=C1)OCO2)[C@@]3(C=C(C(=O)C=C3OC)CC=C)OC |
| InChI | InChI=1S/C21H22O6/c1-5-6-15-11-21(25-4,19(24-3)10-16(15)22)13(2)20(23)14-7-8-17-18(9-14)27-12-26-17/h5,7-11,13H,1,6,12H2,2-4H3/t13-,21+/m0/s1 |
| InChI Key | WYVJMGLRFFOZES-YEJXKQKISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (4R)-4-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/3523d7a0-8618-11ee-a738-09c5b74032e1.jpg "2D Structure of (4R)-4-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 98.89% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.36% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 98.03% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.62% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.26% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.38% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.65% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.39% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.08% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.37% | 92.62% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 86.15% | 92.51% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.14% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.11% | 95.89% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 85.07% | 80.96% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.66% | 91.49% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.46% | 85.30% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.17% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.94% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.93% | 91.07% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.99% | 96.00% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.63% | 90.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.43% | 91.19% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.85% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.73% | 89.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.39% | 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.
| Magnolia obovata |
| PubChem | 162986409 |
| LOTUS | LTS0231214 |
| wikiData | Q105322759 |