(1R,5S,6S,7R,8S)-3,8-dihydroxy-1-methoxy-7-(7-methoxy-1,3-benzodioxol-5-yl)-6-methyl-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
| Internal ID | e4bf0151-bbda-408a-95c1-1325d10a8405 |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (1R,5S,6S,7R,8S)-3,8-dihydroxy-1-methoxy-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)O)CC=C)O)OC)C3=CC4=C(C(=C3)OC)OCO4 |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@]2([C@H]([C@@]1(C=C(C2=O)O)CC=C)O)OC)C3=CC4=C(C(=C3)OC)OCO4 |
| InChI | InChI=1S/C21H24O7/c1-5-6-20-9-13(22)18(23)21(26-4,19(20)24)16(11(20)2)12-7-14(25-3)17-15(8-12)27-10-28-17/h5,7-9,11,16,19,22,24H,1,6,10H2,2-4H3/t11-,16+,19-,20+,21-/m0/s1 |
| InChI Key | DVNOGPNETZYAGV-HGOSHAJLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O7 |
| Molecular Weight | 388.40 g/mol |
| Exact Mass | 388.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 2.60 |
| There are no found synonyms. |
![2D Structure of (1R,5S,6S,7R,8S)-3,8-dihydroxy-1-methoxy-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/2023/11/5d56e880-854c-11ee-934a-a505291286e8.jpg "2D Structure of (1R,5S,6S,7R,8S)-3,8-dihydroxy-1-methoxy-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 | 99.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.87% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.18% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.37% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.26% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.18% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.10% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.40% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.01% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.77% | 90.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 86.48% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.79% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.97% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.66% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.07% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.82% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.70% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.23% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 95.89% |
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 | 101618618 |
| LOTUS | LTS0219754 |
| wikiData | Q104990231 |