2-[(1R,3S)-4a,9,10a-trihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
| Internal ID | d9609a2b-1165-414e-a0a7-98a276b163bc |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides |
| IUPAC Name | 2-[(1R,3S)-4a,9,10a-trihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid |
| SMILES (Canonical) | CCCC1C2(C(=O)C3=C(C=CC=C3O)C(=O)C2(CC(O1)CC(=O)O)O)O |
| SMILES (Isomeric) | CCC[C@@H]1C2(C(=O)C3=C(C=CC=C3O)C(=O)C2(C[C@H](O1)CC(=O)O)O)O |
| InChI | InChI=1S/C18H20O8/c1-2-4-12-18(25)16(23)14-10(5-3-6-11(14)19)15(22)17(18,24)8-9(26-12)7-13(20)21/h3,5-6,9,12,19,24-25H,2,4,7-8H2,1H3,(H,20,21)/t9-,12-,17?,18?/m1/s1 |
| InChI Key | XDYYASNFOIEXFT-VGQMPLJESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O8 |
| Molecular Weight | 364.30 g/mol |
| Exact Mass | 364.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,3S)-4a,9,10a-trihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/15d84680-84b1-11ee-a108-b5e52b71026c.jpg "2D Structure of 2-[(1R,3S)-4a,9,10a-trihydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic 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 | 98.75% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.78% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.88% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.13% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.99% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.53% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.88% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.84% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.32% | 94.73% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.21% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.28% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.57% | 93.56% |
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.
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| There are no matching plants. |
| PubChem | 162983783 |
| LOTUS | LTS0212906 |
| wikiData | Q105326159 |