(1R,2R,4aR,7R,8aR)-7-acetyloxy-1,4a,5-trimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid
| Internal ID | 8c5b6828-b9b5-45ee-b42c-fb7ec0eaef35 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,2R,4aR,7R,8aR)-7-acetyloxy-1,4a,5-trimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid |
| SMILES (Canonical) | CC1=CC(CC2C1(CCC(C2(C)CCC3=CCOC3=O)C(=O)O)C)OC(=O)C |
| SMILES (Isomeric) | CC1=C[C@@H](C[C@H]2[C@]1(CC[C@H]([C@]2(C)CCC3=CCOC3=O)C(=O)O)C)OC(=O)C |
| InChI | InChI=1S/C22H30O6/c1-13-11-16(28-14(2)23)12-18-21(13,3)9-6-17(19(24)25)22(18,4)8-5-15-7-10-27-20(15)26/h7,11,16-18H,5-6,8-10,12H2,1-4H3,(H,24,25)/t16-,17-,18-,21-,22-/m0/s1 |
| InChI Key | NBTVAZQFYMNKSL-SPAGYVKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4aR,7R,8aR)-7-acetyloxy-1,4a,5-trimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ac558610-85ac-11ee-a4ea-55d0903f000a.jpg "2D Structure of (1R,2R,4aR,7R,8aR)-7-acetyloxy-1,4a,5-trimethyl-1-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,7,8,8a-hexahydronaphthalene-2-carboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.46% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.01% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.02% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.50% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.27% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.68% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.35% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.44% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.02% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 86.64% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.74% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.24% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.62% | 91.19% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.18% | 95.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.37% | 92.62% |
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.
| Diplostephium floribundum |
| PubChem | 101618883 |
| LOTUS | LTS0077927 |
| wikiData | Q105176987 |