Withangulatin I
| Internal ID | bc5073e6-2ad7-434c-aa0a-160ab580d187 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [(1S,2R,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3,6-dioxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-yl] acetate |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2=CC(C3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6=O)C)O5)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]5[C@]6([C@@]4(C(=O)C=CC6=O)C)O5)C)O)OC(=O)C)C |
| InChI | InChI=1S/C30H36O8/c1-14-11-21(37-26(34)15(14)2)16(3)19-12-24(36-17(4)31)29(35)20-13-25-30(38-25)23(33)8-7-22(32)28(30,6)18(20)9-10-27(19,29)5/h7-8,12,16,18,20-21,24-25,35H,9-11,13H2,1-6H3/t16-,18-,20+,21+,24-,25+,27+,28-,29-,30+/m0/s1 |
| InChI Key | VOUXFDPQZPGAHS-PDPDJNFXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H36O8 |
| Molecular Weight | 524.60 g/mol |
| Exact Mass | 524.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.20 |
| CHEMBL4750106 |
| PD170180 |
| [(1S,2R,7S,9R,11R,12R,13S,16R)-15-[(1S)-1-[(2R)-4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,16-dimethyl-3,6-dioxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadeca-4,14-dien-13-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.34% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.16% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.17% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.09% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.31% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.06% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.46% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.75% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.39% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.07% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.29% | 85.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.90% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.86% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.35% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.86% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.62% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.43% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.04% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.90% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.54% | 91.24% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.15% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.09% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.48% | 95.50% |
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 | 24814495 |
| LOTUS | LTS0191221 |
| wikiData | Q105290450 |