Withanicandrin
| Internal ID | 5cd2a2ad-d771-43c7-9f62-2cdd58a211a3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-ene-9,13-dione |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(=O)CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)C |
| InChI | InChI=1S/C28H36O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,22-24,32H,8-12H2,1-5H3/t15-,16+,17-,18-,19-,22-,23-,24-,26+,27-,28-/m0/s1 |
| InChI Key | UEXBVTCXVKSQTD-DBRLRIMGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O6 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 93.20 Ų |
| XlogP | 3.00 |
| 39262-28-7 |
| Ergosta-2,24-dien-26-oic acid, 6,7-epoxy-5-hydroxy-1,12-dioxo-, delta-lactone, (5alpha,6alpha,7alpha,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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.88% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.79% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.78% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.63% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.31% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.44% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.07% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.01% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.00% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.12% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.78% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.31% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.08% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.60% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.26% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.13% | 89.63% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.38% | 94.75% |
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.
| Datura stramonium |
| PubChem | 91809632 |
| LOTUS | LTS0112761 |
| wikiData | Q105271188 |