2,3-Didehydrosomnifericin
| Internal ID | 98804e11-c1fe-4b15-8fd1-a104c0445aa2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(4S,5S,6S,8S,9S,10R,13S,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5O)C)O)O)C)CO |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)O)C)CO |
| InChI | InChI=1S/C28H40O7/c1-14-11-21(35-25(33)17(14)13-29)15(2)18-5-6-19-16-12-24(32)28(34)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31-32,34H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24-,26+,27-,28+/m0/s1 |
| InChI Key | MYGPMUHRIQQNSB-DAKZBPTQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40O7 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.80 |
| 173614-88-5 |
| (2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(4S,5S,6S,8S,9S,10R,13S,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one |
| 2,3-Dehydrosomnifericin |
| CHEMBL2047416 |
| HY-N5069 |
| AKOS040760195 |
| FS-7447 |
| CS-0032278 |
| E88830 |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.26% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.68% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.81% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.56% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.28% | 100.00% |
| CHEMBL204 | P00734 | Thrombin | 87.21% | 96.01% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.77% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.61% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.43% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.42% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.09% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.94% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.63% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.52% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.36% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.03% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.81% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.67% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 81.19% | 97.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.82% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.40% | 98.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.04% | 95.93% |
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.
| Withania aristata |
| Withania somnifera |
| PubChem | 70684083 |
| LOTUS | LTS0096464 |
| wikiData | Q104888835 |