[(1R,2S,3R,5S,8S,9S,10S,11S,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-16,17-dioxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate
| Internal ID | 757ec767-01a9-421d-a7e1-b1550594d1cf |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | [(1R,2S,3R,5S,8S,9S,10S,11S,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-16,17-dioxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCCC23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OO3)O)O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H](C4)C(=C)C5=O)O)(OO3)O)O)C |
| InChI | InChI=1S/C21H28O8/c1-10-12-7-13(23)14-19(8-12,16(10)24)21(26)17(25)15-18(3,9-27-11(2)22)5-4-6-20(14,15)28-29-21/h12-15,17,23,25-26H,1,4-9H2,2-3H3/t12-,13-,14-,15-,17+,18+,19+,20-,21-/m1/s1 |
| InChI Key | ANEUKYPPHAYUKL-VDFANVJKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O8 |
| Molecular Weight | 408.40 g/mol |
| Exact Mass | 408.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,5S,8S,9S,10S,11S,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-16,17-dioxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/510c15b0-862a-11ee-86ad-c3dbd3027c85.jpg "2D Structure of [(1R,2S,3R,5S,8S,9S,10S,11S,12R)-3,9,10-trihydroxy-12-methyl-6-methylidene-7-oxo-16,17-dioxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-12-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.65% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.96% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.87% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.05% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.73% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.53% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.47% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.17% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.65% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.22% | 94.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.40% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.28% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.98% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.20% | 95.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.14% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.63% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.93% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.11% | 89.00% |
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.
| Phlomoides umbrosa |
| PubChem | 162909325 |
| LOTUS | LTS0104550 |
| wikiData | Q104915101 |