[(4aR,5R,6S,6aR,7R,11aR,11bR)-5-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate
| Internal ID | e71299b4-6bbd-4295-a9a0-733eadb331f0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(4aR,5R,6S,6aR,7R,11aR,11bR)-5-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(CC3=C(C2(C)O)C=CO3)C4(C(=O)CCC(C4(C1OC(=O)C)O)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]2[C@@H](CC3=C([C@]2(C)O)C=CO3)[C@]4(C(=O)CCC([C@@]4([C@@H]1OC(=O)C)O)(C)C)C |
| InChI | InChI=1S/C24H32O8/c1-12(25)31-19-18-15(11-16-14(8-10-30-16)23(18,6)28)22(5)17(27)7-9-21(3,4)24(22,29)20(19)32-13(2)26/h8,10,15,18-20,28-29H,7,9,11H2,1-6H3/t15-,18-,19+,20-,22+,23+,24-/m1/s1 |
| InChI Key | MESLDFVKOWKXTR-PIGWULSJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O8 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [(4aR,5R,6S,6aR,7R,11aR,11bR)-5-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c89ce120-85c5-11ee-a56b-47b0845b9ef5.jpg "2D Structure of [(4aR,5R,6S,6aR,7R,11aR,11bR)-5-acetyloxy-4a,7-dihydroxy-4,4,7,11b-tetramethyl-1-oxo-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-6-yl] acetate")
| 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 | 97.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.63% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.00% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.65% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.39% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.95% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.79% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.37% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.79% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.59% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.30% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.88% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.57% | 96.39% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.00% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.62% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.60% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.59% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.74% | 90.00% |
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.
| There are no matching plants. |
| PubChem | 162966815 |
| LOTUS | LTS0081692 |
| wikiData | Q105162410 |