[(5R,6R,8R,9S,10R,13R,14R,15S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate
Internal ID | f962f4f9-a4a4-431d-8175-aa6a310507c3 |
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)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6,14-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2=CC(C3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)O)OC(=O)C)C |
SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[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)C |
InChI | InChI=1S/C30H40O8/c1-15-12-22(38-26(34)16(15)2)17(3)20-14-25(37-18(4)31)30(36)21-13-24(33)29(35)10-7-8-23(32)28(29,6)19(21)9-11-27(20,30)5/h7-8,14,17,19,21-22,24-25,33,35-36H,9-13H2,1-6H3/t17-,19-,21+,22+,24+,25-,27+,28-,29-,30-/m0/s1 |
InChI Key | REOWXEUUAXLCRM-DTRRUJLXSA-N |
Popularity | 2 references in papers |
Molecular Formula | C30H40O8 |
Molecular Weight | 528.60 g/mol |
Exact Mass | 528.27231823 g/mol |
Topological Polar Surface Area (TPSA) | 130.00 Ų |
XlogP | 1.90 |
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 | 93.37% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.67% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.02% | 85.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.51% | 89.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.49% | 97.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.29% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.59% | 99.23% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 88.82% | 97.79% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.38% | 100.00% |
CHEMBL2581 | P07339 | Cathepsin D | 87.06% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.90% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.46% | 94.45% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.38% | 93.04% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.83% | 93.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.58% | 86.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.30% | 91.19% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.11% | 95.71% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.00% | 91.07% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.16% | 90.08% |
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 |
Physalis lagascae |
Physalis minima |
PubChem | 14216306 |
LOTUS | LTS0035811 |
wikiData | Q104397898 |