2,3-dihydro-3beta-methoxy withaferin A
| Internal ID | 619c17e0-341a-40e5-a6da-e114b44bad88 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC5C6(C4(C(=O)CC(C6O)OC)C)O5)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]5[C@]6([C@@]4(C(=O)C[C@@H]([C@@H]6O)OC)C)O5)C)CO |
| InChI | InChI=1S/C29H42O7/c1-14-10-21(35-26(33)17(14)13-30)15(2)18-6-7-19-16-11-24-29(36-24)25(32)22(34-5)12-23(31)28(29,4)20(16)8-9-27(18,19)3/h15-16,18-22,24-25,30,32H,6-13H2,1-5H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1 |
| InChI Key | MKTMIPAPOLDOQT-QAYSIJLNSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C29H42O7 |
| Molecular Weight | 502.60 g/mol |
| Exact Mass | 502.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 3.40 |
| CHEBI:69121 |
| 2,3-dihydro-3beta-methoxy withaferin A |
| CHEMBL1934583 |
| 3|A-Methoxy-2,3-dihydrowithaferin A |
| Quresimine A |
| SCHEMBL20547177 |
| HY-N5131 |
| BDBM50572805 |
| 3??-Methoxy-2,3-dihydrowithaferin A |
| AKOS040760221 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 98.49% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.18% | 94.75% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.73% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.39% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.69% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.18% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.87% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.81% | 96.61% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.19% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.63% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.30% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.29% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.27% | 93.03% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.41% | 98.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.21% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.87% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.56% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 80.35% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.28% | 96.43% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.25% | 91.96% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.24% | 88.56% |
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.
| Iochroma gesnerioides |
| Physalis longifolia |
| Vassobia breviflora |
| Withania somnifera |
| PubChem | 10767792 |
| LOTUS | LTS0084949 |
| wikiData | Q27137461 |