[3'-Acetyloxy-6'-(hydroxymethyl)-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate
| Internal ID | 90d09eef-0aa1-4faf-8ad0-b3c1fec26f14 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [3'-acetyloxy-6'-(hydroxymethyl)-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(CCC(C12COC(=O)C34C2CCC(C3)C(=C)C4=O)OC(=O)C)(C)CO |
| SMILES (Isomeric) | CC(=O)OCC1C(CCC(C12COC(=O)C34C2CCC(C3)C(=C)C4=O)OC(=O)C)(C)CO |
| InChI | InChI=1S/C24H32O8/c1-13-16-5-6-17-23(9-16,20(13)28)21(29)31-12-24(17)18(10-30-14(2)26)22(4,11-25)8-7-19(24)32-15(3)27/h16-19,25H,1,5-12H2,2-4H3 |
| InChI Key | WUJRTWPLVYPKCG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O8 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of [3'-Acetyloxy-6'-(hydroxymethyl)-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/43702640-865f-11ee-a8e9-7b6045ab148a.jpg "2D Structure of [3'-Acetyloxy-6'-(hydroxymethyl)-6'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.21% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.30% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.94% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.02% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.93% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.27% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.88% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.67% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.55% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.15% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.62% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.43% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.20% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.01% | 97.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.91% | 97.47% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.76% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.04% | 94.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.77% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.65% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.52% | 95.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.29% | 89.50% |
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 japonicus |
| Isodon longitubus |
| PubChem | 74349213 |
| LOTUS | LTS0093129 |
| wikiData | Q105313104 |