8-(12-Hydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
| Internal ID | ecf3a2a8-d44a-492a-875e-fe186ceefaa4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | 8-(12-hydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| SMILES (Canonical) | CC12CC(C(CO1)C3CCC4C3(C(CC5C4CC=C6C5(C(=O)CC=C6)C)O)C)OC(=O)C2=C |
| SMILES (Isomeric) | CC12CC(C(CO1)C3CCC4C3(C(CC5C4CC=C6C5(C(=O)CC=C6)C)O)C)OC(=O)C2=C |
| InChI | InChI=1S/C28H36O5/c1-15-25(31)33-22-13-26(15,2)32-14-18(22)20-11-10-19-17-9-8-16-6-5-7-23(29)27(16,3)21(17)12-24(30)28(19,20)4/h5-6,8,17-22,24,30H,1,7,9-14H2,2-4H3 |
| InChI Key | BJCBNXAAGNGSEA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H36O5 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of 8-(12-Hydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/f39be240-85c1-11ee-8cd0-75eaebc7869d.jpg "2D Structure of 8-(12-Hydroxy-10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one")
| 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 | 97.25% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.51% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.36% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.90% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.55% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.39% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.33% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.59% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.59% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.26% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.11% | 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.
| Datura innoxia |
| Datura metel |
| PubChem | 73323994 |
| LOTUS | LTS0105419 |
| wikiData | Q104936979 |