methyl (1S,5S,6R,8aS)-5-[2-(furan-3-yl)-2-oxoethyl]-8a-hydroxy-1,5,6-trimethyl-3-oxo-2,6,7,8-tetrahydronaphthalene-1-carboxylate
| Internal ID | 17d3aa8e-38f6-4d51-8a30-6b35ab54611b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (1S,5S,6R,8aS)-5-[2-(furan-3-yl)-2-oxoethyl]-8a-hydroxy-1,5,6-trimethyl-3-oxo-2,6,7,8-tetrahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | CC1CCC2(C(=CC(=O)CC2(C)C(=O)OC)C1(C)CC(=O)C3=COC=C3)O |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(C(=CC(=O)C[C@]2(C)C(=O)OC)[C@@]1(C)CC(=O)C3=COC=C3)O |
| InChI | InChI=1S/C21H26O6/c1-13-5-7-21(25)17(9-15(22)10-20(21,3)18(24)26-4)19(13,2)11-16(23)14-6-8-27-12-14/h6,8-9,12-13,25H,5,7,10-11H2,1-4H3/t13-,19+,20-,21+/m1/s1 |
| InChI Key | HMVKEMUTFLFBSI-QRMPHRBRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26O6 |
| Molecular Weight | 374.40 g/mol |
| Exact Mass | 374.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.80 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of methyl (1S,5S,6R,8aS)-5-[2-(furan-3-yl)-2-oxoethyl]-8a-hydroxy-1,5,6-trimethyl-3-oxo-2,6,7,8-tetrahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/51c6bba0-84a0-11ee-9186-f1ff1f6e219a.jpg "2D Structure of methyl (1S,5S,6R,8aS)-5-[2-(furan-3-yl)-2-oxoethyl]-8a-hydroxy-1,5,6-trimethyl-3-oxo-2,6,7,8-tetrahydronaphthalene-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.97% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.61% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.41% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.16% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.31% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.62% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.53% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.37% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.20% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.37% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.91% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.43% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.31% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.10% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.10% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.08% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.46% | 94.00% |
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.
| Cladogynos orientalis |
| PubChem | 11291777 |
| LOTUS | LTS0165837 |
| wikiData | Q105030700 |