(1R,2S,3R,5S,6S,7S,8S)-7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octane-2,8-diol
| Internal ID | b2fca7e9-9521-4207-9828-8a10081365cd |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (1R,2S,3R,5S,6S,7S,8S)-7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octane-2,8-diol |
| SMILES (Canonical) | CC1C(C2C(C(CC1(C2O)CC=C)OC)O)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]2[C@@H]([C@@H](C[C@@]1([C@H]2O)CC=C)OC)O)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C20H26O5/c1-4-7-20-9-15(23-3)18(21)17(19(20)22)16(11(20)2)12-5-6-13-14(8-12)25-10-24-13/h4-6,8,11,15-19,21-22H,1,7,9-10H2,2-3H3/t11-,15+,16+,17-,18+,19-,20-/m0/s1 |
| InChI Key | GGFOVZYLYBVWDX-WGILBSOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3R,5S,6S,7S,8S)-7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octane-2,8-diol](https://plantaedb.com/storage/docs/compounds/2023/11/f4f89a80-853f-11ee-ae37-6f458854769d.jpg "2D Structure of (1R,2S,3R,5S,6S,7S,8S)-7-(1,3-benzodioxol-5-yl)-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]octane-2,8-diol")
| 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 | 98.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 96.03% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.83% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.20% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.47% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.26% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.61% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.11% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.95% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.69% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.46% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.37% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.58% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.56% | 90.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.03% | 86.00% |
| CHEMBL240 | Q12809 | HERG | 80.33% | 89.76% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.17% | 90.24% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.03% | 96.00% |
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.
| Ocotea porosa |
| PubChem | 162995554 |
| LOTUS | LTS0092248 |
| wikiData | Q105008012 |