(1S,2'R,3'R,5R,6S,9R)-2',3'-bis(hydroxymethyl)-3'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione
| Internal ID | 8943a8d3-c152-4615-a1b6-a6239d043d4d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,2'R,3'R,5R,6S,9R)-2',3'-bis(hydroxymethyl)-3'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O5/c1-12-13-4-5-14-19(7-3-6-18(2,10-22)15(19)9-21)11-25-17(24)20(14,8-13)16(12)23/h13-15,21-22H,1,3-11H2,2H3/t13-,14+,15-,18+,19-,20+/m1/s1 |
| InChI Key | IESLWBVKXPGPQJ-UGCNJCKESA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of (1S,2'R,3'R,5R,6S,9R)-2',3'-bis(hydroxymethyl)-3'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-2,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e2d61530-8768-11ee-b7b8-470ef69509c6.jpg "2D Structure of (1S,2'R,3'R,5R,6S,9R)-2',3'-bis(hydroxymethyl)-3'-methyl-10-methylidenespiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,1'-cyclohexane]-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 | 96.01% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.72% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.71% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.54% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.90% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.43% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.55% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.19% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.96% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.78% | 96.61% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.47% | 95.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.30% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.89% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.57% | 95.93% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.71% | 83.57% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 81.27% | 99.29% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.71% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.54% | 92.50% |
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 longitubus |
| PubChem | 11725321 |
| LOTUS | LTS0100953 |
| wikiData | Q104402302 |