methyl (1S,4aS,5S,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
| Internal ID | 95c3d58b-0e42-4624-a50c-9946b1bdcc5a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl (1S,4aS,5S,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate |
| SMILES (Canonical) | CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C=O)C(=O)OC |
| SMILES (Isomeric) | C[C@@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CCC3=CCOC3=O)C=O)C(=O)OC |
| InChI | InChI=1S/C21H28O5/c1-14-5-8-17-20(2,19(24)25-3)10-4-11-21(17,13-22)16(14)7-6-15-9-12-26-18(15)23/h9,13,16-17H,1,4-8,10-12H2,2-3H3/t16-,17-,20-,21-/m0/s1 |
| InChI Key | VZMZFYNASZAKJY-USNOLKROSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O5 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aS,5S,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4848b060-863b-11ee-8d1e-8ff82732bab2.jpg "2D Structure of methyl (1S,4aS,5S,8aR)-4a-formyl-1-methyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-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 | 98.57% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.47% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.31% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.47% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.37% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.00% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.56% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.58% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.54% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 86.37% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.14% | 97.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.01% | 94.73% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.43% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.97% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.30% | 99.23% |
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 | 162907387 |
| LOTUS | LTS0270445 |
| wikiData | Q105299857 |