(1S,4R,5S,6S,7S)-4-hydroxy-1-methoxy-7-methyl-3-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one
| Internal ID | 2a69b007-5b22-4f3c-89e6-e2950c4f71ca |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | (1S,4R,5S,6S,7S)-4-hydroxy-1-methoxy-7-methyl-3-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one |
| SMILES (Canonical) | CC1C(C2C(C(=CC1(C2=O)OC)CC=C)O)C3=CC(=C(C(=C3)OC)OC)OC |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]2[C@H](C(=C[C@@]1(C2=O)OC)CC=C)O)C3=CC(=C(C(=C3)OC)OC)OC |
| InChI | InChI=1S/C22H28O6/c1-7-8-13-11-22(28-6)12(2)17(18(19(13)23)21(22)24)14-9-15(25-3)20(27-5)16(10-14)26-4/h7,9-12,17-19,23H,1,8H2,2-6H3/t12-,17+,18-,19-,22+/m0/s1 |
| InChI Key | NWXSUVZITFIXOL-DYAPEJMPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5S,6S,7S)-4-hydroxy-1-methoxy-7-methyl-3-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/59157ca0-862d-11ee-8b01-2d472239752d.jpg "2D Structure of (1S,4R,5S,6S,7S)-4-hydroxy-1-methoxy-7-methyl-3-prop-2-enyl-6-(3,4,5-trimethoxyphenyl)bicyclo[3.2.1]oct-2-en-8-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 | 96.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.35% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.88% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.73% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.30% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.94% | 82.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.16% | 94.45% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 83.03% | 92.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.95% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.30% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.87% | 90.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.06% | 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.
| Isodon longitubus |
| Nectandra amazonum |
| PubChem | 6325565 |
| LOTUS | LTS0264738 |
| wikiData | Q105186853 |