3-Hydroxy-4-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
| Internal ID | f0a01f22-d620-48f3-886e-c7e962c0d577 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 3-hydroxy-4-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=O)C3C(C2=O)O3)C(=C1C4=C5C(=O)C=CC(=O)C5=C(C=C4C)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=O)C3C(C2=O)O3)C(=C1C4=C5C(=O)C=CC(=O)C5=C(C=C4C)O)O |
| InChI | InChI=1S/C22H14O7/c1-7-5-9-15(20(28)22-21(29-22)18(9)26)19(27)14(7)13-8(2)6-12(25)16-10(23)3-4-11(24)17(13)16/h3-6,21-22,25,27H,1-2H3 |
| InChI Key | BYYGDTAETMFQOB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H14O7 |
| Molecular Weight | 390.30 g/mol |
| Exact Mass | 390.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of 3-Hydroxy-4-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/823328b0-8562-11ee-8f87-113076f571b1.jpg "2D Structure of 3-Hydroxy-4-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.12% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.82% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.25% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 92.18% | 96.21% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.60% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.54% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.59% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.67% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.90% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.71% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.34% | 97.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.50% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.08% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.70% | 96.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.24% | 96.00% |
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.
| Diospyros batocana |
| PubChem | 14101672 |
| LOTUS | LTS0071450 |
| wikiData | Q104396621 |