[(1S,4aR,5S,6S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-7-oxo-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate
| Internal ID | e15e5c54-c760-4848-956a-d113e92728ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1S,4aR,5S,6S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-7-oxo-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate |
| SMILES (Canonical) | CC1C(C2(CCCC(C2CC1=O)(C)COC(=O)C)C)CCC(=CCO)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@]2(CCC[C@]([C@@H]2CC1=O)(C)COC(=O)C)C)CC/C(=C/CO)/C |
| 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/h9,16,18,20,23H,6-8,10-14H2,1-5H3/b15-9+/t16-,18-,20-,21+,22+/m0/s1 |
| InChI Key | NLSHPJQSTZKKHA-QLNSMDAHSA-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) | 63.60 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of [(1S,4aR,5S,6S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-7-oxo-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bcd75200-86aa-11ee-99a1-476a67f9eb9d.jpg "2D Structure of [(1S,4aR,5S,6S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-7-oxo-3,4,5,6,8,8a-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 | 96.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.19% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.82% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.98% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.18% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.56% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.71% | 82.69% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.84% | 95.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.76% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.58% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.87% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.69% | 98.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.14% | 97.05% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.15% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.00% | 95.56% |
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 | 162903571 |
| LOTUS | LTS0079044 |
| wikiData | Q105181537 |