1-ethenyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one
| Internal ID | ce3962ba-22fa-44a7-907c-8db2beff1e74 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 1-ethenyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)CC2CC(C3C2C(=O)C=CC3=C)C=C)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)CC2CC(C3C2C(=O)C=CC3=C)C=C)O |
| InChI | InChI=1S/C20H22O3/c1-4-14-11-15(20-16(21)7-5-12(2)19(14)20)9-13-6-8-18(23-3)17(22)10-13/h4-8,10,14-15,19-20,22H,1-2,9,11H2,3H3 |
| InChI Key | ODHHTIYRUDURPW-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H22O3 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.80 |
| SCHEMBL8675784 |
| 1-ethenyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one |
![2D Structure of 1-ethenyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/1-ethenyl-3-3-hydroxy-4-methoxyphenylmethyl-7-methylidene-233a7a-tetrahydro-1h-inden-4-one.jpg "2D Structure of 1-ethenyl-3-[(3-hydroxy-4-methoxyphenyl)methyl]-7-methylidene-2,3,3a,7a-tetrahydro-1H-inden-4-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.94% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.25% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.81% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.77% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.06% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.58% | 99.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.86% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.73% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.67% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.56% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.29% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.51% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.87% | 95.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.82% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.99% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.32% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.24% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.14% | 92.94% |
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.
| Ottelia alismoides |
| PubChem | 9938981 |
| LOTUS | LTS0078245 |
| wikiData | Q105189852 |