5-[(2R,3R)-3-[[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]methyl]-7-prop-2-enyl-5-(4-prop-2-enylphenoxy)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-(4-prop-2-enylphenoxy)benzene-1,2-diol
| Internal ID | 16f4f2d1-d921-43b2-bcaf-34ae0eb68645 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxanes > Phenylbenzodioxanes > Phenylbenzo-1,4-dioxanes |
| IUPAC Name | 5-[(2R,3R)-3-[[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]methyl]-7-prop-2-enyl-5-(4-prop-2-enylphenoxy)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-(4-prop-2-enylphenoxy)benzene-1,2-diol |
| SMILES (Canonical) | C=CCC1=CC=C(C=C1)OC2=CC(=CC3=C2OC(C(O3)C4=CC(=C(C(=C4)OC5=CC=C(C=C5)CC=C)O)O)COC6=C(C=C(C=C6)CC=C)C7=C(C=CC(=C7)CC=C)O)CC=C |
| SMILES (Isomeric) | C=CCC1=CC=C(C=C1)OC2=CC(=CC3=C2O[C@@H]([C@H](O3)C4=CC(=C(C(=C4)OC5=CC=C(C=C5)CC=C)O)O)COC6=C(C=C(C=C6)CC=C)C7=C(C=CC(=C7)CC=C)O)CC=C |
| InChI | InChI=1S/C54H50O8/c1-6-11-35-16-22-41(23-17-35)59-48-33-40(32-46(56)52(48)57)53-51(34-58-47-27-21-38(14-9-4)29-44(47)43-28-37(13-8-3)20-26-45(43)55)62-54-49(30-39(15-10-5)31-50(54)61-53)60-42-24-18-36(12-7-2)19-25-42/h6-10,16-33,51,53,55-57H,1-5,11-15,34H2/t51-,53-/m1/s1 |
| InChI Key | CEXVGDLGKOJDMY-CWKLFTOFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C54H50O8 |
| Molecular Weight | 827.00 g/mol |
| Exact Mass | 826.35056855 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 13.90 |
| 147663-91-0 |
![2D Structure of 5-[(2R,3R)-3-[[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]methyl]-7-prop-2-enyl-5-(4-prop-2-enylphenoxy)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-(4-prop-2-enylphenoxy)benzene-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/a040f980-85c8-11ee-a4b2-c5bd25cb82bc.jpg "2D Structure of 5-[(2R,3R)-3-[[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]methyl]-7-prop-2-enyl-5-(4-prop-2-enylphenoxy)-2,3-dihydro-1,4-benzodioxin-2-yl]-3-(4-prop-2-enylphenoxy)benzene-1,2-diol")
| 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 | 99.13% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.75% | 91.49% |
| CHEMBL240 | Q12809 | HERG | 97.46% | 89.76% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 96.29% | 97.31% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 96.28% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 94.73% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.56% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.39% | 99.15% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 92.92% | 97.53% |
| CHEMBL3194 | P02766 | Transthyretin | 90.60% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.34% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.07% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.06% | 95.89% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 90.04% | 80.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.93% | 97.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.73% | 95.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.51% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.31% | 86.33% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 88.23% | 85.49% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.98% | 96.95% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 87.39% | 92.51% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.20% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.04% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.55% | 98.95% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.98% | 83.57% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.34% | 93.81% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.31% | 89.44% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 83.05% | 92.32% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.98% | 89.67% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 82.32% | 90.95% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.09% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.71% | 97.21% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.61% | 83.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.51% | 92.62% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 81.23% | 97.78% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.13% | 91.43% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.85% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.05% | 89.00% |
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.
| Magnolia obovata |
| PubChem | 137345993 |
| LOTUS | LTS0188033 |
| wikiData | Q104956185 |