(2R)-4-(hydroxymethyl)-2-[(1S)-1-hydroxy-1-[(6R,8R,9R,10R,13S,14R,17S)-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one
Internal ID | 9daa80d5-4d64-44f1-ac45-36d3cd40a3a1 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | (2R)-4-(hydroxymethyl)-2-[(1S)-1-hydroxy-1-[(6R,8R,9R,10R,13S,14R,17S)-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one |
SMILES (Canonical) | CC1=C(CC(OC1=O)C(C)(C2(CCC3(C2(CCC4C3CC(C5=CC=CC(=O)C45C)O)C)O)O)O)CO |
SMILES (Isomeric) | CC1=C(C[C@@H](OC1=O)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@@H]4[C@H]3C[C@H](C5=CC=CC(=O)[C@]45C)O)C)O)O)O)CO |
InChI | InChI=1S/C28H38O8/c1-15-16(14-29)12-22(36-23(15)32)26(4,33)28(35)11-10-27(34)19-13-20(30)18-6-5-7-21(31)25(18,3)17(19)8-9-24(27,28)2/h5-7,17,19-20,22,29-30,33-35H,8-14H2,1-4H3/t17-,19-,20-,22-,24+,25-,26+,27-,28+/m1/s1 |
InChI Key | IQBIRJGFMZVQJE-ZYAOHYKTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H38O8 |
Molecular Weight | 502.60 g/mol |
Exact Mass | 502.25666817 g/mol |
Topological Polar Surface Area (TPSA) | 145.00 Ų |
XlogP | 0.10 |
There are no found synonyms. |
![2D Structure of (2R)-4-(hydroxymethyl)-2-[(1S)-1-hydroxy-1-[(6R,8R,9R,10R,13S,14R,17S)-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one 2D Structure of (2R)-4-(hydroxymethyl)-2-[(1S)-1-hydroxy-1-[(6R,8R,9R,10R,13S,14R,17S)-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-5-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/d107bb50-8702-11ee-8fd0-155b760e6dc1.jpg)
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 | 99.08% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.97% | 97.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.29% | 99.23% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.84% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.73% | 100.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.50% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.80% | 86.33% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.29% | 82.69% |
CHEMBL1871 | P10275 | Androgen Receptor | 86.36% | 96.43% |
CHEMBL220 | P22303 | Acetylcholinesterase | 85.48% | 94.45% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.96% | 100.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.75% | 96.09% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.74% | 95.89% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.55% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.72% | 89.00% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 80.80% | 97.79% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.35% | 91.07% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.23% | 89.63% |
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 viscosa |
PubChem | 162857209 |
LOTUS | LTS0262147 |
wikiData | Q105117643 |