[(1S,2S,5R,7R,8S,10S,11R,13R)-7-hydroxy-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 | 8f7a1646-7675-4c3d-96b6-de1c6b56a974 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2S,5R,7R,8S,10S,11R,13R)-7-hydroxy-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)O)(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)O |
| InChI | InChI=1S/C22H28O6/c1-10-12-5-6-13-21(8-12,18(10)25)19(26)16(28-11(2)23)17-20(3,4)15-7-14(24)22(13,17)9-27-15/h12-13,15-18,25H,1,5-9H2,2-4H3/t12-,13-,15-,16+,17-,18-,21+,22-/m1/s1 |
| InChI Key | SIEAJAFUFUWEHX-DGOBFIKBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5R,7R,8S,10S,11R,13R)-7-hydroxy-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/2023/11/1d2f63c0-8522-11ee-bfe1-f37733a8f11a.jpg "2D Structure of [(1S,2S,5R,7R,8S,10S,11R,13R)-7-hydroxy-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 | 95.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.30% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.10% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.57% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.01% | 97.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.64% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.91% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.41% | 82.69% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.16% | 95.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.99% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.85% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.49% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.32% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.70% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.60% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.28% | 95.56% |
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 | 21593823 |
| LOTUS | LTS0048730 |
| wikiData | Q105253689 |