Ergosta-2,24-dien-26-oic acid, 6-chloro-5,14,17,20,22-pentahydroxy-1-oxo-, delta-lactone, (5beta,6alpha,17alpha,22R)-
| Internal ID | bd8b75e7-16f8-4907-874e-52a6d2e6325d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1S)-1-[(5S,6S,8R,9S,10R,13S,14R,17S)-6-chloro-5,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)Cl)C)O)O)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=CC5)C)O)Cl)C)O)O)O)C |
| InChI | InChI=1S/C28H39ClO7/c1-15-13-21(36-22(31)16(15)2)25(5,32)28(35)12-11-26(33)18-14-19(29)27(34)9-6-7-20(30)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-19,21,32-35H,8-14H2,1-5H3/t17-,18+,19-,21+,23-,24-,25-,26+,27+,28-/m0/s1 |
| InChI Key | DSFWZSDSZFDOMA-KMMUWFSYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H39ClO7 |
| Molecular Weight | 523.10 g/mol |
| Exact Mass | 522.2384313 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.00 |
| DTXSID501112708 |
| 78286-00-7 |
| Ergosta-2,24-dien-26-oic acid, 6-chloro-5,14,17,20,22-pentahydroxy-1-oxo-, delta-lactone, (5beta,6alpha,17alpha,22R)- |
| 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 | 99.62% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.15% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.23% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.17% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.30% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.51% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.73% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.18% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.72% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.18% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.06% | 93.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.89% | 90.93% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.85% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.08% | 96.43% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.08% | 96.61% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.66% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.50% | 97.79% |
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 peruviana |
| PubChem | 145977883 |
| LOTUS | LTS0082607 |
| wikiData | Q104987818 |