(1S,3S)-1,6,8-trihydroxy-3-((R)-6-hydroxyhept-1-yl)isochroman-7-carboxylic acid
| Internal ID | 9115aff3-ee12-4daf-8d43-0e67101ea93f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | (1S,3S)-1,6,8-trihydroxy-3-[(6R)-6-hydroxyheptyl]-3,4-dihydro-1H-isochromene-7-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H24O7/c1-9(18)5-3-2-4-6-11-7-10-8-12(19)14(16(21)22)15(20)13(10)17(23)24-11/h8-9,11,17-20,23H,2-7H2,1H3,(H,21,22)/t9-,11+,17+/m1/s1 |
| InChI Key | YULTUTUKMKNZHP-NVTQBHAOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H24O7 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.80 |
| (1S,3S)-1,6,8-trihydroxy-3-[(6R)-6-hydroxyheptyl]-3,4-dihydro-1H-isochromene-7-carboxylic acid |
| (1S,3S)-1,6,8-Trihydroxy-3-((6R)-6-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylate |
| (1S,3S)-1,6,8-trihydroxy-3-((6R)-6-hydroxyheptyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid |
| (1S,3S)-1,6,8-Trihydroxy-3-[(6R)-6-hydroxyheptyl]-3,4-dihydro-1H-2-benzopyran-7-carboxylate |
| RefChem:68430 |
| CHEMBL3109315 |
| CHEBI:227953 |
| 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 | 98.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.56% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.98% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.45% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.15% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.91% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.32% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.29% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.48% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.25% | 100.00% |
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.
| There are no matching plants. |
| PubChem | 76324840 |
| LOTUS | LTS0135307 |
| wikiData | Q105363495 |