(1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)isochroman-7-carboxylic acid
| Internal ID | 60d021c6-c890-47f5-b430-c812848b876b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives |
| IUPAC Name | (1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid |
| SMILES (Canonical) | C1C(OC(C2=C(C(=C(C=C21)O)C(=O)O)O)O)CCCCCCCO |
| SMILES (Isomeric) | C1[C@@H](O[C@@H](C2=C(C(=C(C=C21)O)C(=O)O)O)O)CCCCCCCO |
| InChI | InChI=1S/C17H24O7/c18-7-5-3-1-2-4-6-11-8-10-9-12(19)14(16(21)22)15(20)13(10)17(23)24-11/h9,11,17-20,23H,1-8H2,(H,21,22)/t11-,17-/m0/s1 |
| InChI Key | XYOMNNRURKEWJB-GTNSWQLSSA-N |
| Popularity | 1 reference 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 | 2.90 |
| (1S,3S)-1,6,8-trihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-isochromene-7-carboxylic acid |
| RefChem:68431 |
| (1S,3S)-1,6,8-Trihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylate |
| CHEMBL3109316 |
| CHEBI:209107 |
| 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 | 98.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.29% | 95.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.98% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.22% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.33% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.00% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.26% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.51% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.51% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.48% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 82.50% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.50% | 96.95% |
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 | 76321221 |
| LOTUS | LTS0082498 |
| wikiData | Q77490497 |