15-[1-(1,6-Dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-5,10,14-trimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Internal ID | 04e13ec6-9524-47fe-bac4-54f39f436f47 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | 15-[1-(1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl)ethyl]-5,10,14-trimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
SMILES (Canonical) | CC(C1CCC2C1(CCC3C2C4C(O4)C5(C3(C(=O)C=CC5)C)C)C)C6CC7(C(O7)(C(=O)O6)C)C |
SMILES (Isomeric) | CC(C1CCC2C1(CCC3C2C4C(O4)C5(C3(C(=O)C=CC5)C)C)C)C6CC7(C(O7)(C(=O)O6)C)C |
InChI | InChI=1S/C29H40O5/c1-15(19-14-27(4)29(6,34-27)24(31)32-19)16-9-10-17-21-18(11-13-25(16,17)2)28(5)20(30)8-7-12-26(28,3)23-22(21)33-23/h7-8,15-19,21-23H,9-14H2,1-6H3 |
InChI Key | VATICISJQPGSBB-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C29H40O5 |
Molecular Weight | 468.60 g/mol |
Exact Mass | 468.28757437 g/mol |
Topological Polar Surface Area (TPSA) | 68.40 Ų |
XlogP | 5.50 |
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.58% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.05% | 95.56% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.84% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.94% | 96.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.84% | 97.14% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.11% | 96.77% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.03% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.77% | 100.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.69% | 93.04% |
CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.96% | 80.96% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.83% | 94.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.62% | 97.09% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.87% | 90.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.61% | 95.89% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.46% | 85.31% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.49% | 93.40% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.29% | 99.23% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.92% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 82.44% | 98.95% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.07% | 85.30% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.56% | 92.62% |
CHEMBL1871 | P10275 | Androgen Receptor | 80.92% | 96.43% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.56% | 96.61% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.56% | 95.71% |
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.
Mandragora officinarum |
PubChem | 162977508 |
LOTUS | LTS0105800 |
wikiData | Q105282972 |