8-(5-hydroxy-10,13-dimethyl-1-oxo-6,7,8,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
Internal ID | df0c6803-a8e9-480a-8bca-9d24c682493c |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
IUPAC Name | 8-(5-hydroxy-10,13-dimethyl-1-oxo-6,7,8,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl)-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
SMILES (Canonical) | CC12CC=C3C(C1CCC2C4COC5(CC4OC(=O)C5=C)C)CCC6(C3(C(=O)C=CC6)C)O |
SMILES (Isomeric) | CC12CC=C3C(C1CCC2C4COC5(CC4OC(=O)C5=C)C)CCC6(C3(C(=O)C=CC6)C)O |
InChI | InChI=1S/C28H36O5/c1-16-24(30)33-22-14-26(16,3)32-15-18(22)20-8-7-19-17-9-13-28(31)11-5-6-23(29)27(28,4)21(17)10-12-25(19,20)2/h5-6,10,17-20,22,31H,1,7-9,11-15H2,2-4H3 |
InChI Key | RCDGTISBOHSPAB-UHFFFAOYSA-N |
Popularity | 0 references 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 | 3.70 |
There are no found synonyms. |
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 | 98.67% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.05% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.58% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.40% | 100.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.55% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.07% | 99.23% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.74% | 97.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.83% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.99% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.77% | 94.45% |
CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.56% | 80.96% |
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 |
PubChem | 163017742 |
LOTUS | LTS0212251 |
wikiData | Q105233549 |