(1R,2S)-1-(3,4-dimethoxyphenyl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
| Internal ID | 7165d1c6-5fdf-45bb-b997-2723453445b2 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,7-epoxylignans |
| IUPAC Name | (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol |
| SMILES (Canonical) | CC1C(C(OC1C2=CC(=C(C=C2)OC(C)C(C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)OC(C)C(C5=CC(=C(C=C5)OC)OC)O)OC)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)O[C@H](C)[C@@H](C3=CC(=C(C=C3)OC)OC)O)OC)C4=CC(=C(C=C4)O[C@@H](C)[C@@H](C5=CC(=C(C=C5)OC)OC)O)OC)C |
| InChI | InChI=1S/C42H52O11/c1-23-24(2)42(30-14-18-34(38(22-30)50-10)52-26(4)40(44)28-12-16-32(46-6)36(20-28)48-8)53-41(23)29-13-17-33(37(21-29)49-9)51-25(3)39(43)27-11-15-31(45-5)35(19-27)47-7/h11-26,39-44H,1-10H3/t23-,24-,25-,26+,39-,40-,41+,42+/m0/s1 |
| InChI Key | ZGXXNVOBEIRACL-VWZSTZPMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H52O11 |
| Molecular Weight | 732.90 g/mol |
| Exact Mass | 732.35096247 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ae439700-857a-11ee-a703-51bf227efd67.jpg "2D Structure of (1R,2S)-1-(3,4-dimethoxyphenyl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha |
20 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.65% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.40% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.03% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.99% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.88% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.45% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.65% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.53% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.49% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.21% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.17% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.71% | 99.17% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 81.57% | 96.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.15% | 92.94% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.02% | 94.03% |
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.
| Saururus chinensis |
| PubChem | 162853971 |
| LOTUS | LTS0127478 |
| wikiData | Q105375506 |