[(2S,4S,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
| Internal ID | 17076b3c-d441-431e-b2dd-c31cc6c12e6b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(2S,4S,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate |
| SMILES (Canonical) | CC(=CCO)CCC1C(=C)C(CC2C1(CCCC2(C)C)C)OC(=O)C |
| SMILES (Isomeric) | C/C(=C\CO)/CC[C@@H]1C(=C)[C@H](C[C@H]2[C@]1(CCCC2(C)C)C)OC(=O)C |
| InChI | InChI=1S/C22H36O3/c1-15(10-13-23)8-9-18-16(2)19(25-17(3)24)14-20-21(4,5)11-7-12-22(18,20)6/h10,18-20,23H,2,7-9,11-14H2,1,3-6H3/b15-10+/t18-,19+,20-,22+/m1/s1 |
| InChI Key | SFZUJTYVNLNPFE-YQSOBPKKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.40 |
| There are no found synonyms. |
![2D Structure of [(2S,4S,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f4943b70-8793-11ee-a095-0d5bc013080e.jpg "2D Structure of [(2S,4S,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate")
| 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 | 96.52% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.48% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.37% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.09% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 90.09% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.19% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.54% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.49% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.35% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.95% | 94.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.44% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.42% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.29% | 94.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.34% | 94.33% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.97% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.91% | 96.61% |
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.
| Austroeupatorium chaparense |
| PubChem | 101570209 |
| LOTUS | LTS0200811 |
| wikiData | Q105252180 |