(1S,2R)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
| Internal ID | 5283ce77-f549-4795-8780-7ffee5f87f7f |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | (1S,2R)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol |
| SMILES (Canonical) | CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2)CCCO)OC |
| SMILES (Isomeric) | C[C@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)OC2=C(C=C(C=C2)CCCO)OC |
| InChI | InChI=1S/C22H30O7/c1-14(29-17-9-8-15(7-6-10-23)11-18(17)25-2)21(24)16-12-19(26-3)22(28-5)20(13-16)27-4/h8-9,11-14,21,23-24H,6-7,10H2,1-5H3/t14-,21-/m1/s1 |
| InChI Key | AWIGQZJNJGIWHL-SPLOXXLWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of (1S,2R)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/07/1s2r-2-4-3-hydroxypropyl-2-methoxyphenoxy-1-345-trimethoxyphenylpropan-1-ol.jpg "2D Structure of (1S,2R)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol")
| 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 | 98.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.97% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.92% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.24% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.84% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.70% | 86.92% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.16% | 87.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.08% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.44% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.20% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.76% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.02% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.74% | 95.50% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.68% | 92.98% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 83.54% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.54% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.33% | 90.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.52% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.29% | 97.23% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.95% | 97.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.72% | 89.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.09% | 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.
| Acorus gramineus |
| PubChem | 70695433 |
| NPASS | NPC285339 |
| ChEMBL | CHEMBL2088627 |
| LOTUS | LTS0061584 |
| wikiData | Q104920053 |