5-hydroxy-3-[(1S)-1-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-2-methylnaphthalene-1,4-dione
| Internal ID | 472cd788-b52b-4630-82f0-5f37c0036ffd |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Dalbergiones |
| IUPAC Name | 5-hydroxy-3-[(1S)-1-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-2-methylnaphthalene-1,4-dione |
| SMILES (Canonical) | CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)C(C)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C |
| SMILES (Isomeric) | CC1=CC(=O)C2=C(C1=O)C=CC(=C2O)[C@H](C)C3=C(C(=O)C4=C(C3=O)C(=CC=C4)O)C |
| InChI | InChI=1S/C24H18O6/c1-10-9-17(26)20-15(21(10)27)8-7-13(23(20)29)11(2)18-12(3)22(28)14-5-4-6-16(25)19(14)24(18)30/h4-9,11,25,29H,1-3H3/t11-/m0/s1 |
| InChI Key | CCYUHXXDMYBJFJ-NSHDSACASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H18O6 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of 5-hydroxy-3-[(1S)-1-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-2-methylnaphthalene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d5e262b0-858c-11ee-8c3f-5707dff7cbe5.jpg "2D Structure of 5-hydroxy-3-[(1S)-1-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)ethyl]-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 | 99.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.58% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.22% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.22% | 93.40% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.11% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.55% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.16% | 91.11% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 90.96% | 96.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.90% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.98% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.53% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.61% | 93.56% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 85.93% | 83.10% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.15% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.02% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.04% | 90.71% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 81.69% | 98.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.25% | 94.00% |
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 maritima |
| PubChem | 162883353 |
| LOTUS | LTS0091411 |
| wikiData | Q104953956 |