2-[8-[[2-(1,3-Benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol
| Internal ID | 4deb3a0c-a01d-4506-be03-2f977bb3f021 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | 2-[8-[[2-(1,3-benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol |
| SMILES (Canonical) | CC12CCCC(C1CC(CC2)C(C)(C)O)(C)OCC3C(COC3C4=CC5=C(C=C4)OCO5)CC6=CC7=C(C=C6)OCO7 |
| SMILES (Isomeric) | CC12CCCC(C1CC(CC2)C(C)(C)O)(C)OCC3C(COC3C4=CC5=C(C=C4)OCO5)CC6=CC7=C(C=C6)OCO7 |
| InChI | InChI=1S/C35H46O7/c1-33(2,36)25-10-13-34(3)11-5-12-35(4,31(34)17-25)42-19-26-24(14-22-6-8-27-29(15-22)40-20-38-27)18-37-32(26)23-7-9-28-30(16-23)41-21-39-28/h6-9,15-16,24-26,31-32,36H,5,10-14,17-21H2,1-4H3 |
| InChI Key | MCNBQWJKHHPKBD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H46O7 |
| Molecular Weight | 578.70 g/mol |
| Exact Mass | 578.32435380 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 6.70 |
| There are no found synonyms. |
![2D Structure of 2-[8-[[2-(1,3-Benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a0345810-841b-11ee-9362-3f81d1695451.jpg "2D Structure of 2-[8-[[2-(1,3-Benzodioxol-5-yl)-4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methoxy]-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]propan-2-ol")
| 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 | 99.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.74% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.80% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.17% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.38% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 96.04% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.79% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.23% | 86.33% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 93.06% | 85.49% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.16% | 94.80% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 89.84% | 96.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 89.04% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.72% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.63% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.14% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.58% | 97.14% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 85.61% | 91.43% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.46% | 92.97% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.83% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.68% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.72% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.33% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.21% | 95.93% |
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 | 163072846 |
| LOTUS | LTS0197171 |
| wikiData | Q105161310 |