(2S)-2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyl]oxybutanedioic acid
| Internal ID | 18158130-ee47-427e-a9b7-aa9e873eab3d |
| Taxonomy | Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids |
| IUPAC Name | (2S)-2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyl]oxybutanedioic acid |
| SMILES (Canonical) | CC1=CC2=C(C=C(C=C2C=C1O)C(=O)OC(CC(=O)O)C(=O)O)C3=CC(=C(C=C3)O)O |
| SMILES (Isomeric) | CC1=CC2=C(C=C(C=C2C=C1O)C(=O)O[C@@H](CC(=O)O)C(=O)O)C3=CC(=C(C=C3)O)O |
| InChI | InChI=1S/C22H18O9/c1-10-4-14-12(8-17(10)24)5-13(22(30)31-19(21(28)29)9-20(26)27)6-15(14)11-2-3-16(23)18(25)7-11/h2-8,19,23-25H,9H2,1H3,(H,26,27)(H,28,29)/t19-/m0/s1 |
| InChI Key | NJXQUWDWCFEPLC-IBGZPJMESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18O9 |
| Molecular Weight | 426.40 g/mol |
| Exact Mass | 426.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyl]oxybutanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-4-34-dihydroxyphenyl-7-hydroxy-6-methylnaphthalene-2-carbonyloxybutanedioic-acid.jpg "2D Structure of (2S)-2-[4-(3,4-dihydroxyphenyl)-7-hydroxy-6-methylnaphthalene-2-carbonyl]oxybutanedioic acid")
| 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 | 98.61% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.50% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.19% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.37% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.32% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.28% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.72% | 93.31% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.36% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.77% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.73% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.14% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.34% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.17% | 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.
| Jungermannia exsertifolia |
| PubChem | 163195234 |
| LOTUS | LTS0026215 |
| wikiData | Q105180365 |