[4-Hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 47ee0f41-b4f7-43e1-9719-7ec275b757ac |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | [4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CC(CO)C(CC2=CC(=C(C=C2)O)OC)COC(=O)C=CC3=CC(=C(C=C3)O)OC)O |
| InChI | InChI=1S/C30H34O9/c1-36-27-14-19(4-8-24(27)32)7-11-30(35)39-18-23(13-21-6-10-26(34)29(16-21)38-3)22(17-31)12-20-5-9-25(33)28(15-20)37-2/h4-11,14-16,22-23,31-34H,12-13,17-18H2,1-3H3 |
| InChI Key | YXLRFCDMMBITIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H34O9 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 4.80 |
| There are no found synonyms. |
![2D Structure of [4-Hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/0e8ce640-8312-11ee-bcb7-959e27e4ea2b.jpg "2D Structure of [4-Hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.08% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.00% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.41% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.80% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.56% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.49% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.46% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.64% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.80% | 98.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.57% | 91.71% |
| CHEMBL3194 | P02766 | Transthyretin | 87.48% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.51% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.85% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.43% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.38% | 89.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.83% | 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.
| Hypericum monogynum |
| PubChem | 74397117 |
| LOTUS | LTS0076255 |
| wikiData | Q105367764 |