(1S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
| Internal ID | 43d4b2f2-56de-4bd3-afb2-0d13a24c882a |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (1S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one |
| SMILES (Canonical) | CC1C(C2C(C1(C=C(C2=O)OC)CC=C)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)OC)CC=C)O)C3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C20H22O5/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/h4-6,8-9,11,16-17,19,22H,1,7,10H2,2-3H3/t11-,16+,17+,19+,20+/m0/s1 |
| InChI Key | JHWGCFRPWLMZDI-UVQDCCNHSA-N |
| Popularity | 0 references 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 | 3.20 |
| There are no found synonyms. |
![2D Structure of (1S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/bd1cd2e0-85a5-11ee-b0b4-b1a90ca1d186.jpg "2D Structure of (1S,5S,6S,7S,8R)-7-(1,3-benzodioxol-5-yl)-8-hydroxy-3-methoxy-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 | 99.03% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.55% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.30% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.20% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.14% | 97.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.18% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.65% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.35% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.10% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.96% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.11% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.11% | 94.80% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.58% | 91.49% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.00% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.42% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.21% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.69% | 90.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.81% | 96.00% |
| CHEMBL3572 | P11597 | Cholesteryl ester transfer protein | 81.16% | 92.67% |
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 | 14132416 |
| LOTUS | LTS0219339 |
| wikiData | Q105128455 |