4-(methoxymethyl)-5-methyl-8-(5,6,12-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
Internal ID | cf70add9-36a6-4f89-a392-9424a77f0e51 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
IUPAC Name | 4-(methoxymethyl)-5-methyl-8-(5,6,12-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl)-2,6-dioxabicyclo[3.3.1]nonan-3-one |
SMILES (Canonical) | CC12CC(C(CO1)C3CCC4C3(C(CC5C4CC(C6(C5(C(=O)C=CC6)C)O)O)O)C)OC(=O)C2COC |
SMILES (Isomeric) | CC12CC(C(CO1)C3CCC4C3(C(CC5C4CC(C6(C5(C(=O)C=CC6)C)O)O)O)C)OC(=O)C2COC |
InChI | InChI=1S/C29H42O8/c1-26-12-21(37-25(33)20(26)14-35-4)16(13-36-26)18-8-7-17-15-10-24(32)29(34)9-5-6-22(30)28(29,3)19(15)11-23(31)27(17,18)2/h5-6,15-21,23-24,31-32,34H,7-14H2,1-4H3 |
InChI Key | BITPKXAIIYSKLI-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H42O8 |
Molecular Weight | 518.60 g/mol |
Exact Mass | 518.28796829 g/mol |
Topological Polar Surface Area (TPSA) | 123.00 Ų |
XlogP | 1.70 |
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.80% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.25% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.13% | 94.45% |
CHEMBL1871 | P10275 | Androgen Receptor | 92.10% | 96.43% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.62% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.00% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.23% | 97.25% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.84% | 89.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.80% | 92.62% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.78% | 96.77% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.09% | 95.93% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.60% | 94.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.22% | 97.14% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.07% | 83.82% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.99% | 95.89% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.31% | 95.56% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.98% | 96.95% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.70% | 93.04% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.58% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 80.96% | 98.95% |
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 metel |
PubChem | 162879650 |
LOTUS | LTS0201717 |
wikiData | Q104936776 |