(1S,3S,5R,6R,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one
| Internal ID | 4822a508-b0ed-47e7-8169-77353e1e1913 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (1S,3S,5R,6R,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one |
| SMILES (Canonical) | CC1C(C2(C(C1(CC(C2=O)OC)CC=C)OC(=C)C)OC)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@]2([C@@H]([C@@]1(C[C@@H](C2=O)OC)CC=C)OC(=C)C)OC)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C24H30O6/c1-7-10-23-12-19(26-5)21(25)24(27-6,22(23)30-14(2)3)20(15(23)4)16-8-9-17-18(11-16)29-13-28-17/h7-9,11,15,19-20,22H,1-2,10,12-13H2,3-6H3/t15-,19+,20+,22-,23-,24-/m1/s1 |
| InChI Key | NSIIXMNLFMUKHP-SMXHBICTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 63.20 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of (1S,3S,5R,6R,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/f4eb4c30-851d-11ee-b519-51daf7bec04f.jpg "2D Structure of (1S,3S,5R,6R,7S,8R)-7-(1,3-benzodioxol-5-yl)-1,3-dimethoxy-6-methyl-5-prop-2-enyl-8-prop-1-en-2-yloxybicyclo[3.2.1]octan-2-one")
| 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 | 99.19% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.64% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.68% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.33% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.78% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.57% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.38% | 89.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.29% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.16% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.90% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.67% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.06% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.22% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.33% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.89% | 91.19% |
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.
| Licaria armeniaca |
| PubChem | 162820339 |
| LOTUS | LTS0190185 |
| wikiData | Q105185065 |