methyl (4aS,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-5-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
| Internal ID | b2886f2a-7b7c-4226-b731-ab06158ff0b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (4aS,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-5-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate |
| SMILES (Canonical) | CC(=O)OC1C2C(CC3=C(C2C(=O)OC)C=CO3)C4(CCCC(C4C1O)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]2[C@H](CC3=C([C@H]2C(=O)OC)C=CO3)[C@]4(CCCC([C@@H]4[C@H]1O)(C)C)C |
| InChI | InChI=1S/C23H32O6/c1-12(24)29-19-17-14(11-15-13(7-10-28-15)16(17)21(26)27-5)23(4)9-6-8-22(2,3)20(23)18(19)25/h7,10,14,16-20,25H,6,8-9,11H2,1-5H3/t14-,16+,17+,18-,19+,20-,23+/m0/s1 |
| InChI Key | IEJMZROVWPJSHD-BJXFMLEZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 86.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of methyl (4aS,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-5-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4059f900-862a-11ee-b176-cf911181853f.jpg "2D Structure of methyl (4aS,5R,6R,6aR,7S,11aS,11bR)-6-acetyloxy-5-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.39% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.58% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.61% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.24% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.63% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.42% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.94% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.50% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.84% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.54% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.67% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.49% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.31% | 92.62% |
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.
| Pterodon emarginatus |
| PubChem | 145953917 |
| LOTUS | LTS0265553 |
| wikiData | Q105111805 |