4-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzene-1,2-diol
| Internal ID | 63a4f786-f688-4468-a251-449efa059194 |
| Taxonomy | Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines |
| IUPAC Name | 4-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzene-1,2-diol |
| SMILES (Canonical) | C1CNC(C2=CC3=C(C=C21)OCO3)CC4=CC(=C(C=C4)O)O |
| SMILES (Isomeric) | C1CN[C@H](C2=CC3=C(C=C21)OCO3)CC4=CC(=C(C=C4)O)O |
| InChI | InChI=1S/C17H17NO4/c19-14-2-1-10(6-15(14)20)5-13-12-8-17-16(21-9-22-17)7-11(12)3-4-18-13/h1-2,6-8,13,18-20H,3-5,9H2/t13-/m0/s1 |
| InChI Key | DKKKVRUOOKYQSH-ZDUSSCGKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H17NO4 |
| Molecular Weight | 299.32 g/mol |
| Exact Mass | 299.11575802 g/mol |
| Topological Polar Surface Area (TPSA) | 71.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of 4-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4-5s-5678-tetrahydro-13dioxolo45-gisoquinolin-5-ylmethylbenzene-12-diol.jpg "2D Structure of 4-[[(5S)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]benzene-1,2-diol")
| 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 | 99.49% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.97% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.45% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.81% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.61% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.33% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.27% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.14% | 96.77% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.13% | 95.93% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 87.68% | 96.76% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.12% | 96.95% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.62% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.41% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.76% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.18% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.17% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.97% | 99.17% |
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.
| Sassafras albidum |
| PubChem | 163000486 |
| LOTUS | LTS0077549 |
| wikiData | Q104983398 |