(1'S,3S,3aR,4S,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione
| Internal ID | 78957a15-5896-4684-b4d3-2b0c58bae3c3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1'S,3S,3aR,4S,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione |
| SMILES (Canonical) | CC12CCCC3(C1C(OC2)O)COC(=O)C45C3C(CC(C4)C(=C)C5=O)O |
| SMILES (Isomeric) | C[C@@]12CCC[C@]3([C@@H]1[C@H](OC2)O)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O |
| InChI | InChI=1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19+,20+/m1/s1 |
| InChI Key | BTRYMTRPHJVMRG-KVPUGORYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of (1'S,3S,3aR,4S,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/56d95aa0-874b-11ee-88e3-53ccf905cfd5.jpg "2D Structure of (1'S,3S,3aR,4S,6'S,7'R,7aR,9'S)-3,7'-dihydroxy-7a-methyl-10'-methylidenespiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-2',11'-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.34% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.32% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.62% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.93% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.13% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.83% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.88% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.47% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.84% | 95.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.40% | 85.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.46% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.36% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.28% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.23% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.91% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.59% | 91.07% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.62% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.33% | 92.94% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.59% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.09% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.02% | 95.93% |
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.
| Isodon shikokianus |
| PubChem | 162921755 |
| LOTUS | LTS0089550 |
| wikiData | Q104945826 |