(1S,5R,6R,7R,8S)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
| Internal ID | c1ff3c00-3fd6-490b-8e95-8ef5baf0f0a8 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (1S,5R,6R,7R,8S)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| SMILES (Canonical) | CC1C(C2C(C1(C=C(C2=O)CC=C)OC)O)C3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@H]2[C@@H]([C@@]1(C=C(C2=O)CC=C)OC)O)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C20H22O5/c1-4-5-13-9-20(23-3)11(2)16(17(18(13)21)19(20)22)12-6-7-14-15(8-12)25-10-24-14/h4,6-9,11,16-17,19,22H,1,5,10H2,2-3H3/t11-,16+,17-,19+,20+/m1/s1 |
| InChI Key | ARFBOYDNJXQGTO-DTPVGKJESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22O5 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (1S,5R,6R,7R,8S)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/bf979a30-864a-11ee-bb42-a189717d0a23.jpg "2D Structure of (1S,5R,6R,7R,8S)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-5-methoxy-6-methyl-3-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 | 99.22% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.45% | 96.77% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.57% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.89% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.87% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.34% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.86% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.74% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 88.52% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.70% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.69% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.18% | 89.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 86.03% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.69% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.46% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.43% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.31% | 95.89% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 81.89% | 92.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.14% | 82.38% |
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.
| Ocotea macrophylla |
| PubChem | 44470607 |
| LOTUS | LTS0137699 |
| wikiData | Q104917272 |