Coagulin F
| Internal ID | 9db193ac-f648-4385-ae2c-934fc5545f34 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1R,2R,10R,11S,14R,15S,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,6-dien-9-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C2(C3CCC4(C3(CCC5C4CC=C6C5(C(=O)CC=C6)C)C)O2)C)CO |
| 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)CC=C6)C)C)O2)C)CO |
| InChI | InChI=1S/C28H36O5/c1-16-14-23(32-24(31)18(16)15-29)27(4)21-11-13-28(33-27)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5-6,8,19-21,23,29H,7,9-15H2,1-4H3/t19-,20+,21-,23+,25+,26-,27-,28+/m0/s1 |
| InChI Key | XLKFUJPNXPVFRF-LXSIAZRUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H36O5 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.70 |
| (1R,2R,10R,11S,14R,15S,16S)-16-[(2R)-5-(Hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,6-dien-9-one |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.83% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.09% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.18% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.97% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.59% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.04% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.66% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.50% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.90% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.88% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.71% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.48% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.41% | 93.04% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.20% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.62% | 90.08% |
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.
| Withania coagulans |
| PubChem | 24941991 |
| LOTUS | LTS0132675 |
| wikiData | Q105330034 |