[(1S,4aS,5R,7R,8aR)-7-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
| Internal ID | 0b5ab2ff-7bfa-4aca-821f-a57a877bb366 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aS,5R,7R,8aR)-7-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | CC(=CCO)CCC1C(=C)C(CC2C1(CCCC2(C)COC(=O)C)C)O |
| SMILES (Isomeric) | C/C(=C\CO)/CC[C@H]1C(=C)[C@@H](C[C@@H]2[C@@]1(CCC[C@]2(C)COC(=O)C)C)O |
| InChI | InChI=1S/C22H36O4/c1-15(9-12-23)7-8-18-16(2)19(25)13-20-21(4,14-26-17(3)24)10-6-11-22(18,20)5/h9,18-20,23,25H,2,6-8,10-14H2,1,3-5H3/b15-9+/t18-,19+,20-,21+,22+/m0/s1 |
| InChI Key | ATCZBWGXHBXQTF-LPUQRJMRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of [(1S,4aS,5R,7R,8aR)-7-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4092dfb0-85cb-11ee-87ab-4dbb596ed34a.jpg "2D Structure of [(1S,4aS,5R,7R,8aR)-7-hydroxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl 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 | 95.10% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.67% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.48% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.56% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.29% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.68% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.33% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.54% | 96.61% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.35% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.35% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.42% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.88% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.72% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.14% | 94.33% |
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.
| Sideritis chamaedryfolia |
| PubChem | 162938822 |
| LOTUS | LTS0113804 |
| wikiData | Q105000168 |