methyl (4S,4aR,5R,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-5-hydroxy-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
| Internal ID | 0ffbb6ff-7053-4b2f-a2a9-db3509b16771 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (4S,4aR,5R,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-5-hydroxy-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| SMILES (Canonical) | CC1C2CC(C3C(CCCC3(C2CC4=C1C=CO4)COC(=O)C)(C)C(=O)OC)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2C[C@H]([C@H]3[C@@](CCC[C@@]3([C@H]2CC4=C1C=CO4)COC(=O)C)(C)C(=O)OC)O |
| InChI | InChI=1S/C23H32O6/c1-13-15-6-9-28-19(15)11-17-16(13)10-18(25)20-22(3,21(26)27-4)7-5-8-23(17,20)12-29-14(2)24/h6,9,13,16-18,20,25H,5,7-8,10-12H2,1-4H3/t13-,16-,17-,18+,20-,22-,23-/m0/s1 |
| InChI Key | CNRDGMAZSRXKTL-AXTFMYCFSA-N |
| Popularity | 0 references 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 | 3.20 |
| There are no found synonyms. |
![2D Structure of methyl (4S,4aR,5R,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-5-hydroxy-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/041cd310-867a-11ee-8632-3dc25be83916.jpg "2D Structure of methyl (4S,4aR,5R,6aS,7R,11aS,11bS)-11b-(acetyloxymethyl)-5-hydroxy-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.26% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.24% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.03% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.01% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.37% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.29% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.02% | 91.65% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.61% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.45% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.56% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.28% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.00% | 91.07% |
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 | 102036349 |
| LOTUS | LTS0059458 |
| wikiData | Q104966284 |