methyl (1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
| Internal ID | a6cea76c-7ef6-4dcf-ba4f-ae3296a3a8ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl (1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O3/c1-13-7-10-16-18(3,15(13)9-8-14(2)20)11-6-12-19(16,4)17(21)22-5/h8-9,15-16H,1,6-7,10-12H2,2-5H3/b9-8+/t15-,16+,18+,19-/m0/s1 |
| InChI Key | MSYAVAXHELTBKO-CPZVKKPSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O3 |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/7f46ef00-845a-11ee-ba98-6d989211d3e5.jpg "2D Structure of methyl (1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(E)-3-oxobut-1-enyl]-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 | 95.89% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.41% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.16% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.46% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.18% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.76% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.85% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.94% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.01% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.48% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.24% | 92.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.05% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.88% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.45% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.41% | 93.03% |
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.
| Cupressus funebris |
| PubChem | 16088049 |
| LOTUS | LTS0025739 |
| wikiData | Q105171528 |