(1S,5R,6S,7R)-8-hydroxy-1,3-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
| Internal ID | ee43394c-d5fa-44fa-b1ff-7d15bbaa30bc |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (1S,5R,6S,7R)-8-hydroxy-1,3-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| SMILES (Canonical) | CC1C(C2(C(C1(C=C(C2=O)OC)CC=C)O)OC)C3=CC4=C(C(=C3)OC)OCO4 |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@@]2(C([C@]1(C=C(C2=O)OC)CC=C)O)OC)C3=CC4=C(C(=C3)OC)OCO4 |
| InChI | InChI=1S/C22H26O7/c1-6-7-21-10-16(26-4)19(23)22(27-5,20(21)24)17(12(21)2)13-8-14(25-3)18-15(9-13)28-11-29-18/h6,8-10,12,17,20,24H,1,7,11H2,2-5H3/t12-,17+,20?,21-,22+/m0/s1 |
| InChI Key | LIMAHKTZLOPDFY-JNYFTGRMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O7 |
| Molecular Weight | 402.40 g/mol |
| Exact Mass | 402.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 83.40 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of (1S,5R,6S,7R)-8-hydroxy-1,3-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/39e16160-858e-11ee-861b-7de6da753643.jpg "2D Structure of (1S,5R,6S,7R)-8-hydroxy-1,3-dimethoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-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 | 98.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.25% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.30% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.38% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.27% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.12% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.97% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.94% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.52% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.83% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.17% | 96.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.55% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.07% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.94% | 95.89% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.65% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.13% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.59% | 100.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.44% | 96.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.79% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 80.13% | 92.38% |
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.
| Aniba ferrea |
| PubChem | 162963290 |
| LOTUS | LTS0068697 |
| wikiData | Q105152273 |