(1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methylphenoxy]propane-1,3-diol
| Internal ID | 60345b33-8ebd-49b5-b652-8d963c19e57f |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methylphenoxy]propane-1,3-diol |
| SMILES (Canonical) | CC1=C(C=CC(=C1)CCCO)OC(CO)C(C2=CC(=C(C=C2)O)OC)O |
| SMILES (Isomeric) | CC1=C(C=CC(=C1)CCCO)O[C@@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O |
| InChI | InChI=1S/C20H26O6/c1-13-10-14(4-3-9-21)5-8-17(13)26-19(12-22)20(24)15-6-7-16(23)18(11-15)25-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m0/s1 |
| InChI Key | PHIVNUJAJIMVQE-PMACEKPBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methylphenoxy]propane-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1s2s-1-4-hydroxy-3-methoxyphenyl-2-4-3-hydroxypropyl-2-methylphenoxypropane-13-diol.jpg "2D Structure of (1S,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methylphenoxy]propane-1,3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.33% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.80% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.10% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.48% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.30% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.01% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.94% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.75% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.43% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.06% | 91.11% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.83% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.48% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.46% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.16% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.05% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.75% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.54% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.01% | 90.24% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.13% | 97.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.72% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.66% | 97.36% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.20% | 96.90% |
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.
| Acorus gramineus |
| PubChem | 163017390 |
| LOTUS | LTS0142850 |
| wikiData | Q105208986 |