[(1S,2S,5R,7R,8S,10S,11R,13R)-7-acetyloxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate
| Internal ID | c085bc64-c457-428e-8398-21041e2b79db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,5R,7R,8S,10S,11R,13R)-7-acetyloxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(C3CC(=O)C2(CO3)C4CCC5CC4(C1=O)C(C5=C)OC(=O)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]2[C@]3(CO[C@@H](C2(C)C)CC3=O)[C@@H]4CC[C@@H]5C[C@@]4(C1=O)[C@@H](C5=C)OC(=O)C |
| InChI | InChI=1S/C24H30O7/c1-11-14-6-7-15-23(9-14,21(11)31-13(3)26)20(28)18(30-12(2)25)19-22(4,5)17-8-16(27)24(15,19)10-29-17/h14-15,17-19,21H,1,6-10H2,2-5H3/t14-,15-,17-,18+,19-,21-,23-,24-/m1/s1 |
| InChI Key | WBZYGUIOMZWQMI-HXLAKZHKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O7 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5R,7R,8S,10S,11R,13R)-7-acetyloxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5add7a20-85c7-11ee-85a0-e1aa23aa3b55.jpg "2D Structure of [(1S,2S,5R,7R,8S,10S,11R,13R)-7-acetyloxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.48% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.43% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.91% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.87% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.92% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.23% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.78% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.90% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.82% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.26% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.46% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.45% | 94.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.13% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.73% | 97.25% |
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 eriocalyx |
| Isodon nervosus |
| PubChem | 101677688 |
| LOTUS | LTS0095527 |
| wikiData | Q104403050 |