(3S,3'S,4S,4'S,5R)-10,10'-dihydroxy-7,7',9,9'-tetramethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,5'-bibenzo[g]isochromene-4,4'-diyl diacetate
| Internal ID | 642b8c8b-48b3-4e17-8c8e-ac4e04f2faf7 |
| Taxonomy | Lignans, neolignans and related compounds > Arylnaphthalene lignans |
| IUPAC Name | [(3S,4S)-5-[(3S,4S)-4-acetyloxy-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-10-hydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-4-yl] acetate |
| SMILES (Canonical) | CC1C(C2=C(C3=C(C(=CC(=C3)OC)OC)C(=C2CO1)O)C4=C5C(C(OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@H]1[C@H](C2=C(C3=C(C(=CC(=C3)OC)OC)C(=C2CO1)O)C4=C5[C@@H]([C@@H](OCC5=C(C6=C4C=C(C=C6OC)OC)O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C36H38O12/c1-15-35(47-17(3)37)31-23(13-45-15)33(39)27-21(9-19(41-5)11-25(27)43-7)29(31)30-22-10-20(42-6)12-26(44-8)28(22)34(40)24-14-46-16(2)36(32(24)30)48-18(4)38/h9-12,15-16,35-36,39-40H,13-14H2,1-8H3/t15-,16-,35+,36+/m0/s1 |
| InChI Key | PEDZYCDSAWVMRN-DZEHZSJLSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C36H38O12 |
| Molecular Weight | 662.70 g/mol |
| Exact Mass | 662.23632664 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 4.40 |
| CHEMBL269531 |
| Q27136452 |
| (3S,3'S,4S,4'S,5R)-10,10'-dihydroxy-7,7',9,9'-tetramethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,5'-bibenzo[g]isochromene-4,4'-diyl diacetate |
![2D Structure of (3S,3'S,4S,4'S,5R)-10,10'-dihydroxy-7,7',9,9'-tetramethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,5'-bibenzo[g]isochromene-4,4'-diyl diacetate](https://plantaedb.com/storage/docs/compounds/2023/11/042ce820-8751-11ee-b801-5dc009464a9f.jpg "2D Structure of (3S,3'S,4S,4'S,5R)-10,10'-dihydroxy-7,7',9,9'-tetramethoxy-3,3'-dimethyl-3,3',4,4'-tetrahydro-1H,1'H-5,5'-bibenzo[g]isochromene-4,4'-diyl diacetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.35% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.09% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.67% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.38% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.05% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.01% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.67% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.11% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.59% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.99% | 92.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.21% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.89% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.88% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.40% | 89.50% |
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.
| There are no matching plants. |
| PubChem | 44445338 |
| LOTUS | LTS0075993 |
| wikiData | Q27136452 |