(2S,5'S,6'R)-7-chloro-6'-hydroxy-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
| Internal ID | 65128855-bdeb-4858-ae31-72b1a85e3998 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2S,5'S,6'R)-7-chloro-6'-hydroxy-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione |
| SMILES (Canonical) | CC1C(C(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC)O |
| SMILES (Isomeric) | C[C@H]1[C@H](C(=O)C=C([C@]12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC)O |
| InChI | InChI=1S/C17H17ClO7/c1-7-14(20)8(19)5-11(24-4)17(7)16(21)12-9(22-2)6-10(23-3)13(18)15(12)25-17/h5-7,14,20H,1-4H3/t7-,14+,17-/m0/s1 |
| InChI Key | SJUXBYNINSBOOT-IOCSIPMNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H17ClO7 |
| Molecular Weight | 368.80 g/mol |
| Exact Mass | 368.0662806 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (2S,5'S,6'R)-7-chloro-6'-hydroxy-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/36554a70-862c-11ee-87c6-fff4e994bd0d.jpg "2D Structure of (2S,5'S,6'R)-7-chloro-6'-hydroxy-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione")
| 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 | 99.11% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.25% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.01% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.82% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.39% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.16% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.34% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.13% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.50% | 86.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.23% | 97.14% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.45% | 94.80% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.24% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.60% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.35% | 91.07% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.80% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.76% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.69% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.58% | 89.00% |
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 | 163105971 |
| LOTUS | LTS0084920 |
| wikiData | Q105254576 |