[(3S,3aS,4S,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl] 3-methylbutanoate
| Internal ID | 2d95855b-fb35-4301-98cd-bfaf8250ad2f |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans |
| IUPAC Name | [(3S,3aS,4S,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC(C)CC(=O)OC1C2C(COC2C3=CC(=C(C=C3)OC)OC)C(O1)C4=CC(=C(C=C4)OC)OC |
| SMILES (Isomeric) | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](CO[C@@H]2C3=CC(=C(C=C3)OC)OC)[C@H](O1)C4=CC(=C(C=C4)OC)OC |
| InChI | InChI=1S/C27H34O8/c1-15(2)11-23(28)34-27-24-18(25(35-27)16-7-9-19(29-3)21(12-16)31-5)14-33-26(24)17-8-10-20(30-4)22(13-17)32-6/h7-10,12-13,15,18,24-27H,11,14H2,1-6H3/t18-,24-,25+,26+,27+/m0/s1 |
| InChI Key | XUQQXDFKWBXROH-AHWKDEBDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O8 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | 4.30 |
| There are no found synonyms. |
![2D Structure of [(3S,3aS,4S,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b8f79690-8612-11ee-8430-279396bd85b4.jpg "2D Structure of [(3S,3aS,4S,6S,6aR)-3,6-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl] 3-methylbutanoate")
| 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 | 98.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.03% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.04% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.53% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.45% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.29% | 96.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.43% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.76% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.74% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.60% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.44% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.90% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.12% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.93% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.77% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.64% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.57% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.39% | 94.73% |
| CHEMBL5028 | O14672 | ADAM10 | 80.88% | 97.50% |
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.
| Echinops giganteus |
| PubChem | 21579235 |
| LOTUS | LTS0212802 |
| wikiData | Q105342518 |