methyl (1R,2R,4aR,8aS)-1-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylate
| Internal ID | 2975af39-2b5e-4fda-976b-e2704aab3400 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1R,2R,4aR,8aS)-1-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylate |
| SMILES (Canonical) | CC(=CC(=O)OC)CCC1C(CCC2C1(CCCC2(C)C)C)C(=O)OC |
| SMILES (Isomeric) | C/C(=C\C(=O)OC)/CC[C@@H]1[C@@H](CC[C@H]2[C@]1(CCCC2(C)C)C)C(=O)OC |
| InChI | InChI=1S/C22H36O4/c1-15(14-19(23)25-5)8-10-17-16(20(24)26-6)9-11-18-21(2,3)12-7-13-22(17,18)4/h14,16-18H,7-13H2,1-6H3/b15-14+/t16-,17-,18-,22+/m1/s1 |
| InChI Key | WDMMGTWRGDEGNH-CCRNLVCJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 6.30 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2R,4aR,8aS)-1-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/9e8ec300-874f-11ee-bdaf-2b1f476dff25.jpg "2D Structure of methyl (1R,2R,4aR,8aS)-1-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene-2-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.55% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.48% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.09% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.79% | 94.45% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.35% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.62% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.60% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.13% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.37% | 97.93% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 86.25% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.81% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.59% | 95.71% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 84.17% | 97.53% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.99% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.70% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.61% | 98.95% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.49% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.27% | 91.07% |
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.
| Ayapana amygdalina |
| PubChem | 162983620 |
| LOTUS | LTS0093087 |
| wikiData | Q105302519 |