[(1S,2S,5S,7R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-en-7-yl] acetate
| Internal ID | eba82f0a-7b06-4170-98fd-85e85fc7098b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,5S,7R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-en-7-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(=C)C2CCC3C1(C2)C(=O)C(=C4C35COC(C4(C)C)CC5=O)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C(=C)[C@H]2CC[C@@H]3[C@]1(C2)C(=O)C(=C4[C@]35CO[C@@H](C4(C)C)CC5=O)O |
| InChI | InChI=1S/C22H26O6/c1-10-12-5-6-13-21(8-12,19(10)28-11(2)23)18(26)16(25)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15,19,25H,1,5-9H2,2-4H3/t12-,13+,15+,19+,21+,22+/m0/s1 |
| InChI Key | UOYUDLWZKQVTAO-QCGAXNMSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26O6 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5S,7R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-en-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/6d93d280-86a9-11ee-a420-a9203bcb97b5.jpg "2D Structure of [(1S,2S,5S,7R,8S,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadec-10-en-7-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 | 96.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.73% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.41% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.50% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.94% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.19% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.08% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.35% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.12% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.51% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.92% | 82.69% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.21% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.14% | 92.94% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.65% | 92.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.45% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.42% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.35% | 95.38% |
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 |
| PubChem | 162899551 |
| LOTUS | LTS0164251 |
| wikiData | Q105276643 |