(1S,2R)-1-(3-Methoxy-4-hydroxyphenyl)-2-[2,6-dimethoxy-4-(3-hydroxypropyl)phenoxy]-1,3-propanediol
| Internal ID | f9578ca9-484a-4777-83d7-7864480dda86 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)CCCO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)CCCO |
| InChI | InChI=1S/C21H28O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h6-7,9-11,19-20,22-25H,4-5,8,12H2,1-3H3/t19-,20+/m1/s1 |
| InChI Key | PDPGPZQOSGGKIP-UXHICEINSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.60 |
| SCHEMBL10034085 |
| (1S,2R)-1-(3-Methoxy-4-hydroxyphenyl)-2-[2,6-dimethoxy-4-(3-hydroxypropyl)phenoxy]-1,3-propanediol |
![2D Structure of (1S,2R)-1-(3-Methoxy-4-hydroxyphenyl)-2-[2,6-dimethoxy-4-(3-hydroxypropyl)phenoxy]-1,3-propanediol](https://plantaedb.com/storage/docs/compounds/2023/07/1s2r-1-3-methoxy-4-hydroxyphenyl-2-26-dimethoxy-4-3-hydroxypropylphenoxy-13-propanediol.jpg "2D Structure of (1S,2R)-1-(3-Methoxy-4-hydroxyphenyl)-2-[2,6-dimethoxy-4-(3-hydroxypropyl)phenoxy]-1,3-propanediol")
| 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 | 98.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.01% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.92% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.11% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.55% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.35% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.53% | 94.45% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.94% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.49% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.07% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.43% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.09% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.00% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.49% | 96.00% |
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.
| Acorus gramineus |
| PubChem | 21574506 |
| NPASS | NPC16208 |
| ChEMBL | CHEMBL2088628 |
| LOTUS | LTS0234616 |
| wikiData | Q105206652 |