(1S,2S,3R,5S,6R,8S,11S,14R,17S,20R)-3-hydroxy-6,14-dimethyl-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione
| Internal ID | 40dc19fd-8d5f-48bb-939d-d6ba7b0b8c7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,2S,3R,5S,6R,8S,11S,14R,17S,20R)-3-hydroxy-6,14-dimethyl-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione |
| SMILES (Canonical) | CC1C2CC(C3C(C2)(C1=O)C(=O)OC4C35COC6C5C(CC4)(CO6)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2C[C@H]([C@@H]3[C@@](C2)(C1=O)C(=O)O[C@@H]4[C@@]35CO[C@H]6[C@@H]5[C@@](CC4)(CO6)C)O |
| InChI | InChI=1S/C20H26O6/c1-9-10-5-11(21)13-19(6-10,15(9)22)17(23)26-12-3-4-18(2)7-24-16-14(18)20(12,13)8-25-16/h9-14,16,21H,3-8H2,1-2H3/t9-,10-,11-,12+,13-,14-,16+,18+,19+,20+/m1/s1 |
| InChI Key | NZVUALWUACRTHS-OBOYEAFNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3R,5S,6R,8S,11S,14R,17S,20R)-3-hydroxy-6,14-dimethyl-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5be60c60-84d5-11ee-8560-131d4378db70.jpg "2D Structure of (1S,2S,3R,5S,6R,8S,11S,14R,17S,20R)-3-hydroxy-6,14-dimethyl-10,16,18-trioxahexacyclo[12.5.1.15,8.01,11.02,8.017,20]henicosane-7,9-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.19% | 89.76% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.85% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.55% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.60% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.51% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.88% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.98% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.74% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.52% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.67% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.11% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.73% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.97% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.68% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.52% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.19% | 90.17% |
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 rubescens |
| PubChem | 15922652 |
| LOTUS | LTS0235571 |
| wikiData | Q105188481 |