(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(5-hydroxy-1-benzofuran-6-yl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
| Internal ID | 380f1e3d-9dc7-4614-81d1-7cdad96e9864 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Quinic acids and derivatives |
| IUPAC Name | (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(5-hydroxy-1-benzofuran-6-yl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid |
| SMILES (Canonical) | C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=C(C=C3C=COC3=C2)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C=CC2=C(C=C3C=COC3=C2)O)O)O |
| InChI | InChI=1S/C18H18O9/c19-11-5-10-3-4-26-13(10)6-9(11)1-2-15(21)27-14-8-18(25,17(23)24)7-12(20)16(14)22/h1-6,12,14,16,19-20,22,25H,7-8H2,(H,23,24)/t12-,14-,16-,18+/m1/s1 |
| InChI Key | DBRHSUROBPSKMR-BQUDOFGOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H18O9 |
| Molecular Weight | 378.30 g/mol |
| Exact Mass | 378.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(5-hydroxy-1-benzofuran-6-yl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/544847d0-8701-11ee-936a-3b8d868448ec.jpg "2D Structure of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(5-hydroxy-1-benzofuran-6-yl)prop-2-enoyloxy]cyclohexane-1-carboxylic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.03% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.57% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.29% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.14% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.13% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.41% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.95% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.73% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.39% | 91.19% |
| CHEMBL3194 | P02766 | Transthyretin | 82.68% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.49% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.37% | 99.15% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.49% | 97.53% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.96% | 94.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.76% | 92.94% |
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.
| Nicotiana tabacum |
| PubChem | 163072648 |
| LOTUS | LTS0221322 |
| wikiData | Q104974724 |