methyl 4a-(acetyloxymethyl)-5-[2-(furan-3-yl)-2-oxoethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
| Internal ID | 955f74a2-f384-41d9-8c5c-c2dbebc622d6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl 4a-(acetyloxymethyl)-5-[2-(furan-3-yl)-2-oxoethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC(=O)OCC12CCCC(C1CCC(=C)C2CC(=O)C3=COC=C3)(C)C(=O)OC |
| SMILES (Isomeric) | CC(=O)OCC12CCCC(C1CCC(=C)C2CC(=O)C3=COC=C3)(C)C(=O)OC |
| InChI | InChI=1S/C23H30O6/c1-15-6-7-20-22(3,21(26)27-4)9-5-10-23(20,14-29-16(2)24)18(15)12-19(25)17-8-11-28-13-17/h8,11,13,18,20H,1,5-7,9-10,12,14H2,2-4H3 |
| InChI Key | FZBHSCLJFMTBCI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O6 |
| Molecular Weight | 402.50 g/mol |
| Exact Mass | 402.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 82.80 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of methyl 4a-(acetyloxymethyl)-5-[2-(furan-3-yl)-2-oxoethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b325aae0-872f-11ee-ba42-e7f38045fbca.jpg "2D Structure of methyl 4a-(acetyloxymethyl)-5-[2-(furan-3-yl)-2-oxoethyl]-1-methyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-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 | 96.64% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.72% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.82% | 96.09% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.81% | 91.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.35% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.37% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.06% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.19% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.01% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.93% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.23% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.64% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.18% | 97.50% |
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.
| Sciadopitys verticillata |
| PubChem | 162941902 |
| LOTUS | LTS0158721 |
| wikiData | Q105004847 |