5-[(1S,3R,4S,5S)-1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole
| Internal ID | 74caa00f-e0db-42a2-b970-8199e577f6dd |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | 5-[(1S,3R,4S,5S)-1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole |
| SMILES (Canonical) | CC1C(OC2(C1(O2)C)C3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5)OCO6 |
| SMILES (Isomeric) | C[C@H]1[C@@H](O[C@@]2([C@]1(O2)C)C3=CC4=C(C=C3)OCO4)C5=CC6=C(C=C5)OCO6 |
| InChI | InChI=1S/C20H18O6/c1-11-18(12-3-5-14-16(7-12)23-9-21-14)25-20(19(11,2)26-20)13-4-6-15-17(8-13)24-10-22-15/h3-8,11,18H,9-10H2,1-2H3/t11-,18+,19-,20-/m0/s1 |
| InChI Key | MSOPBDPJGRPXDR-AHZGACLGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O6 |
| Molecular Weight | 354.40 g/mol |
| Exact Mass | 354.11033829 g/mol |
| Topological Polar Surface Area (TPSA) | 58.70 Ų |
| XlogP | 3.10 |
| There are no found synonyms. |
![2D Structure of 5-[(1S,3R,4S,5S)-1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole](https://plantaedb.com/storage/docs/compounds/2023/11/866210d0-85cb-11ee-9a34-f9be3781d463.jpg "2D Structure of 5-[(1S,3R,4S,5S)-1-(1,3-benzodioxol-5-yl)-4,5-dimethyl-2,6-dioxabicyclo[3.1.0]hexan-3-yl]-1,3-benzodioxole")
| 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 | 97.46% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.17% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.35% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.04% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.38% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.00% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.78% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.53% | 91.49% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.41% | 86.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.54% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 85.30% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.20% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.46% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.95% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.91% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.88% | 92.62% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 81.65% | 93.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.54% | 100.00% |
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 | 11057344 |
| LOTUS | LTS0006519 |
| wikiData | Q105171318 |