[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (2R)-2-methylbutanoate
| Internal ID | 7d1ee086-7bcf-4520-99c8-17448a29e5f8 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (2R)-2-methylbutanoate |
| SMILES (Canonical) | CCC(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| SMILES (Isomeric) | CC[C@@H](C)C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| InChI | InChI=1S/C21H24O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h6-8,10,12,17,22-23H,5,9H2,1-4H3/t12-,17-/m1/s1 |
| InChI Key | ODQATBANLZCROD-SJKOYZFVSA-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) | 101.00 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (2R)-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/1r-1-58-dihydroxy-14-dioxonaphthalen-2-yl-4-methylpent-3-enyl-2r-2-methylbutanoate.jpg "2D Structure of [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (2R)-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.06% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.70% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.13% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.36% | 94.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.49% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.30% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.36% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.10% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.32% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.26% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.99% | 99.15% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.54% | 83.82% |
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 | 22297775 |
| LOTUS | LTS0086293 |
| wikiData | Q105189971 |