Withmetelin P
| Internal ID | 08ead0f9-3701-4b86-923a-a64dd2565b66 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | (2R)-2-[(1R)-1-[(5R,6R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)COC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H](CO)C2CCC3C2(CCC4C3C[C@H]([C@@]5(C4(C(=O)C=CC5)C)O)O)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| InChI | InChI=1S/C34H50O12/c1-16-11-23(45-30(42)19(16)15-44-31-29(41)28(40)27(39)24(14-36)46-31)18(13-35)21-7-6-20-17-12-26(38)34(43)9-4-5-25(37)33(34,3)22(17)8-10-32(20,21)2/h4-5,17-18,20-24,26-29,31,35-36,38-41,43H,6-15H2,1-3H3/t17?,18-,20?,21?,22?,23+,24+,26+,27+,28-,29+,31+,32?,33?,34-/m0/s1 |
| InChI Key | MIHRHFBCKBVQMG-ZDVCCAPPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H50O12 |
| Molecular Weight | 650.80 g/mol |
| Exact Mass | 650.33022703 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 0.60 |
| CHEMBL231417 |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.08% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.41% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.38% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.28% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.07% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.93% | 97.79% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.51% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.02% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.61% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.73% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.06% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.48% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.19% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.95% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.04% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.97% | 99.23% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.50% | 96.21% |
| CHEMBL204 | P00734 | Thrombin | 82.24% | 96.01% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.37% | 96.43% |
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 metel |
| PubChem | 44425450 |
| LOTUS | LTS0200744 |
| wikiData | Q105164779 |