3-[4-[1-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | cdf7c02f-eb00-45f1-a347-69104204e43c |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 3-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)O)OC)O)OC3=C(C=C(C=C3)C=CCOC(=O)C=CC4=CC=C(C=C4)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C=CC(=O)OCC(C(C2=CC(=C(C=C2)O)OC)O)OC3=C(C=C(C=C3)C=CCOC(=O)C=CC4=CC=C(C=C4)O)OC)O |
| InChI | InChI=1S/C39H38O12/c1-46-33-21-27(8-15-30(33)41)11-19-38(44)50-24-36(39(45)28-12-16-31(42)34(23-28)47-2)51-32-17-9-26(22-35(32)48-3)5-4-20-49-37(43)18-10-25-6-13-29(40)14-7-25/h4-19,21-23,36,39-42,45H,20,24H2,1-3H3 |
| InChI Key | IWBDRHYLRFFEFZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H38O12 |
| Molecular Weight | 698.70 g/mol |
| Exact Mass | 698.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of 3-[4-[1-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enyl 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/448c9e80-876a-11ee-bf3c-b7b5861c4e94.jpg "2D Structure of 3-[4-[1-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enyl 3-(4-hydroxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.69% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.48% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.97% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 93.94% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.07% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.34% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.18% | 85.14% |
| CHEMBL3194 | P02766 | Transthyretin | 91.10% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.67% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.45% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.41% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.52% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.28% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.81% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.16% | 96.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.16% | 91.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.21% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.05% | 91.07% |
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.
| Hibiscus cannabinus |
| PubChem | 162995466 |
| LOTUS | LTS0171190 |
| wikiData | Q105121475 |