1-[6-hydroxy-2-[(2S,4S)-4-hydroxy-4-(7-methoxy-2,2-dimethylchromen-6-yl)pentan-2-yl]-1-benzofuran-5-yl]ethanone
| Internal ID | 8644ecb2-0d1c-41ca-b138-8c679ccaeba8 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 1-[6-hydroxy-2-[(2S,4S)-4-hydroxy-4-(7-methoxy-2,2-dimethylchromen-6-yl)pentan-2-yl]-1-benzofuran-5-yl]ethanone |
| SMILES (Canonical) | CC(CC(C)(C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC)O)C3=CC4=CC(=C(C=C4O3)O)C(=O)C |
| SMILES (Isomeric) | C[C@@H](C[C@@](C)(C1=C(C=C2C(=C1)C=CC(O2)(C)C)OC)O)C3=CC4=CC(=C(C=C4O3)O)C(=O)C |
| InChI | InChI=1S/C27H30O6/c1-15(22-11-18-9-19(16(2)28)21(29)12-23(18)32-22)14-27(5,30)20-10-17-7-8-26(3,4)33-24(17)13-25(20)31-6/h7-13,15,29-30H,14H2,1-6H3/t15-,27-/m0/s1 |
| InChI Key | MFNSSDHBXSOHSG-QZXCRCNTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O6 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 89.10 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of 1-[6-hydroxy-2-[(2S,4S)-4-hydroxy-4-(7-methoxy-2,2-dimethylchromen-6-yl)pentan-2-yl]-1-benzofuran-5-yl]ethanone](https://plantaedb.com/storage/docs/compounds/2023/11/5dc75f40-85cb-11ee-97b9-4f794bfd5560.jpg "2D Structure of 1-[6-hydroxy-2-[(2S,4S)-4-hydroxy-4-(7-methoxy-2,2-dimethylchromen-6-yl)pentan-2-yl]-1-benzofuran-5-yl]ethanone")
| 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 | 99.19% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.07% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.34% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.51% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.17% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.88% | 91.07% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.04% | 89.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.78% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.31% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.42% | 92.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.95% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.59% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.26% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.83% | 96.77% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.50% | 90.20% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 81.97% | 95.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.79% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.43% | 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.
To see more specific details click the taxa you are interested in.
| Encelia canescens |
| PubChem | 162962501 |
| LOTUS | LTS0182986 |
| wikiData | Q105162873 |