[(1S,1'S,3'R,4'S,5S,6S,9R)-3',4'-bis(hydroxymethyl)-4'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
| Internal ID | b797025f-3447-4878-806a-5332d04d3b2b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,1'S,3'R,4'S,5S,6S,9R)-3',4'-bis(hydroxymethyl)-4'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C(C12COC(=O)C34C2CCC(C3)C(=C)C4=O)CO)(C)CO |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]([C@H]([C@@]12COC(=O)[C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)CO)(C)CO |
| InChI | InChI=1S/C22H30O7/c1-12-14-4-5-15-21(8-14,18(12)26)19(27)28-11-22(15)16(9-23)20(3,10-24)7-6-17(22)29-13(2)25/h14-17,23-24H,1,4-11H2,2-3H3/t14-,15-,16-,17+,20-,21+,22+/m1/s1 |
| InChI Key | DLMCBELEVORZHL-IUUKJPRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O7 |
| Molecular Weight | 406.50 g/mol |
| Exact Mass | 406.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(1S,1'S,3'R,4'S,5S,6S,9R)-3',4'-bis(hydroxymethyl)-4'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/3f2a9170-8289-11ee-98d6-e534553b8f1e.jpg "2D Structure of [(1S,1'S,3'R,4'S,5S,6S,9R)-3',4'-bis(hydroxymethyl)-4'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.58% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.69% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.54% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.58% | 91.19% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.50% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.03% | 85.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.47% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.42% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.43% | 97.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.11% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.89% | 93.04% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.88% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.73% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.63% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.35% | 92.62% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.23% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.93% | 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.
| Isodon longitubus |
| PubChem | 10024309 |
| LOTUS | LTS0191889 |
| wikiData | Q104984453 |