1-[2-hydroxy-5-[(1R)-1-[(1S)-1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethoxy]ethyl]phenyl]-3-methylbut-2-en-1-one
| Internal ID | d6bea782-148b-4ff7-ba78-a6655fc41a11 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzylethers |
| IUPAC Name | 1-[2-hydroxy-5-[(1R)-1-[(1S)-1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethoxy]ethyl]phenyl]-3-methylbut-2-en-1-one |
| SMILES (Canonical) | CC(C1=CC(=C(C=C1)O)C(=O)C=C(C)C)OC(C)C2=CC(=C(C=C2)O)C(=O)C=C(C)C |
| SMILES (Isomeric) | C[C@H](C1=CC(=C(C=C1)O)C(=O)C=C(C)C)O[C@@H](C)C2=CC(=C(C=C2)O)C(=O)C=C(C)C |
| InChI | InChI=1S/C26H30O5/c1-15(2)11-25(29)21-13-19(7-9-23(21)27)17(5)31-18(6)20-8-10-24(28)22(14-20)26(30)12-16(3)4/h7-14,17-18,27-28H,1-6H3/t17-,18+ |
| InChI Key | SHQGDKOMNRCQEQ-HDICACEKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O5 |
| Molecular Weight | 422.50 g/mol |
| Exact Mass | 422.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of 1-[2-hydroxy-5-[(1R)-1-[(1S)-1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethoxy]ethyl]phenyl]-3-methylbut-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/b0cf7200-876b-11ee-a6f0-bbbb200ff53e.jpg "2D Structure of 1-[2-hydroxy-5-[(1R)-1-[(1S)-1-[4-hydroxy-3-(3-methylbut-2-enoyl)phenyl]ethoxy]ethyl]phenyl]-3-methylbut-2-en-1-one")
| 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 | 98.07% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.98% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.51% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.23% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.33% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.15% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.00% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.86% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.55% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.87% | 91.49% |
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.
| Calea cuneifolia |
| PubChem | 162879029 |
| LOTUS | LTS0199046 |
| wikiData | Q105253136 |