(3S,4S,5S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-3,5-dihydroxyoxolan-2-one
| Internal ID | 2ff49709-cb37-4190-90b0-33cdfb919b54 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | (3S,4S,5S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-3,5-dihydroxyoxolan-2-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)CC2C(OC(=O)C2(CC3=CC(=C(C=C3)OC)OC)O)O)OC |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C[C@@H]2[C@H](OC(=O)[C@@]2(CC3=CC(=C(C=C3)OC)OC)O)O)OC |
| InChI | InChI=1S/C22H26O8/c1-26-16-7-5-13(10-18(16)28-3)9-15-20(23)30-21(24)22(15,25)12-14-6-8-17(27-2)19(11-14)29-4/h5-8,10-11,15,20,23,25H,9,12H2,1-4H3/t15-,20+,22+/m1/s1 |
| InChI Key | ZCRYOJXGBVVNQQ-PDXHDDNESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O8 |
| Molecular Weight | 418.40 g/mol |
| Exact Mass | 418.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-3,5-dihydroxyoxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3s4s5s-34-bis34-dimethoxyphenylmethyl-35-dihydroxyoxolan-2-one.jpg "2D Structure of (3S,4S,5S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-3,5-dihydroxyoxolan-2-one")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.43% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.15% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.73% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.26% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.23% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.18% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.79% | 92.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.75% | 91.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.06% | 90.20% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.81% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.67% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.51% | 99.17% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 83.15% | 97.50% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.84% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.08% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.01% | 91.07% |
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.
| Abies nephrolepis |
| PubChem | 163022500 |
| LOTUS | LTS0202804 |
| wikiData | Q105371407 |