(3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]oxolan-2-one
| Internal ID | 54640674-d53c-4952-b8c3-3943ab0242c2 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | C1C(C(C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC=C(C=C4)O |
| SMILES (Isomeric) | C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC=C(C=C4)O |
| InChI | InChI=1S/C19H18O5/c20-15-4-1-12(2-5-15)7-14-10-22-19(21)16(14)8-13-3-6-17-18(9-13)24-11-23-17/h1-6,9,14,16,20H,7-8,10-11H2/t14-,16+/m0/s1 |
| InChI Key | JWXJFUFJIWOGCK-GOEBONIOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18O5 |
| Molecular Weight | 326.30 g/mol |
| Exact Mass | 326.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3r4r-3-13-benzodioxol-5-ylmethyl-4-4-hydroxyphenylmethyloxolan-2-one.jpg "2D Structure of (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(4-hydroxyphenyl)methyl]oxolan-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.01% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.49% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.67% | 96.77% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.84% | 94.80% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.24% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.78% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.80% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.23% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.15% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.14% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.85% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.42% | 94.73% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.72% | 90.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.22% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.61% | 91.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.19% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.12% | 93.10% |
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.
| Chamaecyparis obtusa |
| PubChem | 10936281 |
| LOTUS | LTS0153626 |
| wikiData | Q105136429 |