1,3-Propanediol, 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy]-, (1S,2S)-
| Internal ID | 8dc3ca93-35ac-449c-b49f-18678097188d |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]propane-1,3-diol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CCO)OC(CO)C(C2=CC(=C(C=C2)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)/C=C/CO)O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O |
| InChI | InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m0/s1 |
| InChI Key | FYEZJIXULOZDRT-LOKQZNEXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H24O7 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.50 |
| 1,3-Propanediol, 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy]-, (1S,2S)- |
| DTXSID101109701 |
| (1S,2S)-1-(4-Hydroxy-3-methoxyphenyl)-2-[4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy]-1,3-propanediol |
![2D Structure of 1,3-Propanediol, 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy]-, (1S,2S)-](https://plantaedb.com/storage/docs/compounds/2023/11/829eaad0-876e-11ee-b281-69defd077337.jpg "2D Structure of 1,3-Propanediol, 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenoxy]-, (1S,2S)-")
| 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 | 97.79% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.22% | 96.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 94.71% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.70% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.32% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.02% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.50% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.34% | 99.15% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.93% | 90.20% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.76% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.14% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.93% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 84.50% | 90.71% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.96% | 96.12% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.76% | 98.75% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.10% | 90.24% |
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.
| Brassica fruticulosa |
| Campylotropis hirtella |
| Gnetum montanum |
| Pluchea indica |
| PubChem | 101928611 |
| LOTUS | LTS0210020 |
| wikiData | Q105004442 |