Withaphysalin A
| Internal ID | 12d627b3-af0d-4ddb-9b08-54e08952d4b1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1R,2R,5S,6R,9S,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C2(C3CCC4(C3(CCC5C4CC=C6C5(C(=O)C=CC6)C)C(=O)O2)O)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(=O)C=CC6)C)C(=O)O2)O)C)C |
| InChI | InChI=1S/C28H34O6/c1-15-14-22(33-23(30)16(15)2)26(4)20-11-13-28(32)19-9-8-17-6-5-7-21(29)25(17,3)18(19)10-12-27(20,28)24(31)34-26/h5,7-8,18-20,22,32H,6,9-14H2,1-4H3/t18-,19+,20+,22+,25-,26+,27+,28+/m0/s1 |
| InChI Key | XXDCTQHRVNTDTI-UENQGIQXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H34O6 |
| Molecular Weight | 466.60 g/mol |
| Exact Mass | 466.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.00 |
| AKOS040762558 |
| (1R,2R,5S,6R,9S,12S,13R)-6-[(2R)-4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione |
| 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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.74% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.48% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.33% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.61% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.19% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.89% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.73% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.01% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.85% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.18% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.83% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.99% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.49% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.43% | 96.43% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.25% | 90.93% |
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 |
| PubChem | 14216298 |
| LOTUS | LTS0068062 |
| wikiData | Q104396130 |