methyl (4aR,5S,6aS,7S,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
| Internal ID | e779f448-da3d-4b5d-907c-65d03b271f86 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (4aR,5S,6aS,7S,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate |
| SMILES (Canonical) | CC(=O)OC1CC2C(CC3=C(C2C(=O)OC)C=CO3)C4(C1(C(CCC4=O)(C)C)O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@@]4([C@@]1(C(CCC4=O)(C)C)O)C |
| InChI | InChI=1S/C23H30O7/c1-12(24)30-18-10-14-15(11-16-13(7-9-29-16)19(14)20(26)28-5)22(4)17(25)6-8-21(2,3)23(18,22)27/h7,9,14-15,18-19,27H,6,8,10-11H2,1-5H3/t14-,15-,18-,19+,22-,23+/m0/s1 |
| InChI Key | FGVVZVPAVGZHMX-VOPSZBSWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O7 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of methyl (4aR,5S,6aS,7S,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ec42d2f0-83d9-11ee-8067-791c5556dbba.jpg "2D Structure of methyl (4aR,5S,6aS,7S,11aS,11bR)-5-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-1-oxo-2,3,5,6,6a,7,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.64% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.85% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.02% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.83% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.07% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.15% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.98% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.31% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.36% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.97% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.23% | 91.19% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.20% | 96.39% |
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 | 162921165 |
| LOTUS | LTS0204159 |
| wikiData | Q104995087 |