CID 10009993
Internal ID | 5c8af949-56d6-4a10-9838-c951a433fafa |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | [(5R,6R,8R,9S,10R,13R,14R,15S)-5,6,14-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-6-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate |
SMILES (Canonical) | CC1=C(CC(OC1=O)C(C)C2=CC(C3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)O)OC(=O)C)COC6C(C(C(C(O6)CO)O)O)O |
SMILES (Isomeric) | CC1=C(C[C@@H](OC1=O)[C@@H](C)C2=C[C@@H]([C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)OC(=O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
InChI | InChI=1S/C36H50O14/c1-16-19(15-47-32-30(43)29(42)28(41)24(14-37)50-32)11-23(49-31(16)44)17(2)21-13-27(48-18(3)38)36(46)22-12-26(40)35(45)9-6-7-25(39)34(35,5)20(22)8-10-33(21,36)4/h6-7,13,17,20,22-24,26-30,32,37,40-43,45-46H,8-12,14-15H2,1-5H3/t17-,20-,22+,23+,24+,26+,27-,28+,29-,30+,32+,33+,34-,35-,36-/m0/s1 |
InChI Key | FOBLFFYOXRPILL-XLRHFTKKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H50O14 |
Molecular Weight | 706.80 g/mol |
Exact Mass | 706.32005626 g/mol |
Topological Polar Surface Area (TPSA) | 230.00 Ų |
XlogP | -0.90 |
CHEBI:180766 |
[(5R,6R,8R,9S,10R,13R,14R,15S)-5,6,14-trihydroxy-10,13-dimethyl-17-[(1S)-1-[(2R)-5-methyl-6-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] 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 | 96.63% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.70% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 93.71% | 97.79% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.61% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.54% | 97.25% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.44% | 96.61% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 92.37% | 95.93% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.27% | 97.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.01% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.67% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.97% | 86.33% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.54% | 94.45% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.44% | 91.24% |
CHEMBL220 | P22303 | Acetylcholinesterase | 86.02% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.93% | 95.56% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.46% | 96.47% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.08% | 93.56% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.24% | 99.23% |
CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.88% | 93.10% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.54% | 90.08% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.07% | 95.89% |
CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.05% | 96.39% |
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.
Physalis angulata |
PubChem | 10009993 |
LOTUS | LTS0246232 |
wikiData | Q104998666 |