4-[[3-(2-Hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
| Internal ID | dfcb0e9f-c50d-420b-ba6e-1423b6faa43f |
| Taxonomy | Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids |
| IUPAC Name | 4-[[3-(2-hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one |
| SMILES (Canonical) | C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)COCCO)C5=CC=C(C=C5)O |
| SMILES (Isomeric) | C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)COCCO)C5=CC=C(C=C5)O |
| InChI | InChI=1S/C36H28O6/c37-21-22-42-23-28-10-20-33(25-4-13-30(39)14-5-25)36(34(28)19-3-24-1-11-29(38)12-2-24)35(26-6-15-31(40)16-7-26)27-8-17-32(41)18-9-27/h1-2,4-18,20,37-40H,21-23H2 |
| InChI Key | KZXVVCYKLXSYSV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H28O6 |
| Molecular Weight | 556.60 g/mol |
| Exact Mass | 556.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of 4-[[3-(2-Hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/eb77da60-80da-11ee-8a49-cbc62ea6aa24.jpg "2D Structure of 4-[[3-(2-Hydroxyethoxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 98.23% | 98.35% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.49% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.10% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.61% | 86.92% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.38% | 93.10% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.32% | 92.51% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.32% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.26% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.71% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.23% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 85.04% | 90.71% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 83.79% | 96.74% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 82.36% | 96.12% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.01% | 97.28% |
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.
| Selaginella pulvinata |
| PubChem | 162867376 |
| LOTUS | LTS0180637 |
| wikiData | Q105148505 |