[(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate
| Internal ID | edb7662d-cb38-46be-bbd6-2639e872b54f |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate |
| SMILES (Canonical) | CCC(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| SMILES (Isomeric) | CCC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| InChI | InChI=1S/C19H20O6/c1-4-16(23)25-15(8-5-10(2)3)11-9-14(22)17-12(20)6-7-13(21)18(17)19(11)24/h5-7,9,15,20-21H,4,8H2,1-3H3/t15-/m0/s1 |
| InChI Key | DLBQFLWCDFTEQG-HNNXBMFYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20O6 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1s-1-58-dihydroxy-14-dioxonaphthalen-2-yl-4-methylpent-3-enyl-propanoate.jpg "2D Structure of [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] propanoate")
| 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 | 97.63% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.24% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.64% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.60% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.36% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.92% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.68% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.25% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.06% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.72% | 85.30% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.47% | 98.59% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.25% | 83.10% |
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.
| Lithospermum erythrorhizon |
| PubChem | 102421556 |
| LOTUS | LTS0175413 |
| wikiData | Q104984078 |