methyl (1S,4aS,5R,6R,8aS)-6-formyl-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
| Internal ID | 31f08ab8-a814-48ee-a218-ea96c8d42fdc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (1S,4aS,5R,6R,8aS)-6-formyl-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-20-10-4-11-21(2,19(23)24-3)18(20)8-6-16(13-22)17(20)7-5-15-9-12-25-14-15/h9,12-14,16-18H,4-8,10-11H2,1-3H3/t16-,17+,18-,20-,21-/m0/s1 |
| InChI Key | QZJYXURBLGNZFG-LBFCPWMRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 4.50 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,5R,6R,8aS)-6-formyl-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/59bc2250-85f5-11ee-89a8-ed79aca9d1f6.jpg "2D Structure of methyl (1S,4aS,5R,6R,8aS)-6-formyl-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalene-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.91% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.26% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.45% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.09% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.82% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.25% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.30% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.07% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.71% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.31% | 94.73% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.94% | 95.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.42% | 96.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.93% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.42% | 99.17% |
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.
| Gutierrezia sarothrae |
| PubChem | 163023930 |
| LOTUS | LTS0056521 |
| wikiData | Q105232124 |