(3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one
| Internal ID | af3af441-4a67-44a8-8a8d-a813ad48c0a0 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | (3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | COC1=CC(=CC2=C1OCO2)CC3COC(=O)C3CC4=CC(=C(C(=C4)OC)OC)OC |
| SMILES (Isomeric) | COC1=CC(=CC2=C1OCO2)C[C@H]3COC(=O)[C@@H]3CC4=CC(=C(C(=C4)OC)OC)OC |
| InChI | InChI=1S/C23H26O8/c1-25-17-8-14(9-18(26-2)21(17)28-4)6-16-15(11-29-23(16)24)5-13-7-19(27-3)22-20(10-13)30-12-31-22/h7-10,15-16H,5-6,11-12H2,1-4H3/t15-,16+/m0/s1 |
| InChI Key | AIIBKXWZZGYRAR-JKSUJKDBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H26O8 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | 3.70 |
| 2(3H)-Furanone, dihydro-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]-, (3R,4R)- |
![2D Structure of (3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/efec7320-8540-11ee-9553-d7eb56678142.jpg "2D Structure of (3R,4R)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]tetrahydrofuran-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 | 99.24% | 83.82% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.70% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.61% | 92.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.30% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.20% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.21% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.49% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.24% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.06% | 94.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.97% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.01% | 94.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.88% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.88% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.55% | 99.17% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.39% | 82.67% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.59% | 96.76% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.32% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.25% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.98% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.08% | 96.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.13% | 99.18% |
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.
| Hernandia nymphaeifolia |
| Macrococculus pomiferus |
| PubChem | 5272813 |
| LOTUS | LTS0126873 |
| wikiData | Q104912795 |