(1aS,7aR)-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione
| Internal ID | 9bad2737-0449-4ba7-8249-88f37720ec29 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | (1aS,7aR)-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)C5C(C4=O)O5)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)C3=C(C4=C(C=C3C)C(=O)[C@H]5[C@@H](C4=O)O5)O |
| InChI | InChI=1S/C22H14O7/c1-7-3-9-15(12(23)4-7)13(24)6-11(17(9)25)14-8(2)5-10-16(19(14)27)20(28)22-21(29-22)18(10)26/h3-6,21-23,27H,1-2H3/t21-,22+/m0/s1 |
| InChI Key | AVBFKEHAFCGOKT-FCHUYYIVSA-N |
| Popularity | 1 reference 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 (1aS,7aR)-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-yl)-5-methyl-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d4cb9ec0-8613-11ee-9c23-7b2d74feb1eb.jpg "2D Structure of (1aS,7aR)-3-hydroxy-4-(5-hydroxy-7-methyl-1,4-dioxonaphthalen-2-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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.96% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.84% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.56% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.79% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.93% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.61% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.11% | 97.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.94% | 94.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.84% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.33% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.21% | 96.21% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.55% | 93.03% |
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 chamaethamnus |
| Diospyros mafiensis |
| Diospyros tricolor |
| PubChem | 98084565 |
| LOTUS | LTS0116709 |
| wikiData | Q104919301 |