8-[(2R,3R,4R)-4,8-dihydroxy-2-methyl-1-oxo-3-propyl-3,4-dihydronaphthalen-2-yl]-5-hydroxy-2-methylnaphthalene-1,4-dione
| Internal ID | f5567615-6981-464c-8dcb-a6c2d15e4336 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 8-[(2R,3R,4R)-4,8-dihydroxy-2-methyl-1-oxo-3-propyl-3,4-dihydronaphthalen-2-yl]-5-hydroxy-2-methylnaphthalene-1,4-dione |
| SMILES (Canonical) | CCCC1C(C2=C(C(=CC=C2)O)C(=O)C1(C)C3=C4C(=C(C=C3)O)C(=O)C=C(C4=O)C)O |
| SMILES (Isomeric) | CCC[C@H]1[C@H](C2=C(C(=CC=C2)O)C(=O)[C@@]1(C)C3=C4C(=C(C=C3)O)C(=O)C=C(C4=O)C)O |
| InChI | InChI=1S/C25H24O6/c1-4-6-15-23(30)13-7-5-8-16(26)19(13)24(31)25(15,3)14-9-10-17(27)21-18(28)11-12(2)22(29)20(14)21/h5,7-11,15,23,26-27,30H,4,6H2,1-3H3/t15-,23-,25-/m0/s1 |
| InChI Key | PATAKNRHLQOFNB-RKPBBICVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H24O6 |
| Molecular Weight | 420.50 g/mol |
| Exact Mass | 420.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 8-[(2R,3R,4R)-4,8-dihydroxy-2-methyl-1-oxo-3-propyl-3,4-dihydronaphthalen-2-yl]-5-hydroxy-2-methylnaphthalene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/70361a20-855a-11ee-b0eb-27698fed881d.jpg "2D Structure of 8-[(2R,3R,4R)-4,8-dihydroxy-2-methyl-1-oxo-3-propyl-3,4-dihydronaphthalen-2-yl]-5-hydroxy-2-methylnaphthalene-1,4-dione")
| 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 | 97.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.84% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.98% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.82% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.08% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.84% | 93.99% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.61% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.45% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.14% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.45% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.37% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.95% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.61% | 96.95% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.43% | 96.37% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.37% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.90% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.79% | 93.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.58% | 91.49% |
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.
| Plumbago zeylanica |
| PubChem | 100947538 |
| LOTUS | LTS0195549 |
| wikiData | Q105204733 |