(2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
| Internal ID | 71f90f98-cebd-42b1-a572-8a9f19fbe1fd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives |
| IUPAC Name | (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-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(C)C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)C)C)COC8C(C(C(C(O8)CO)O)O)O |
| 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]3CC=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| InChI | InChI=1S/C46H72O20/c1-18-11-27(63-41(59)23(18)16-60-42-38(56)35(53)32(50)28(14-47)64-42)19(2)24-7-8-25-22-6-5-20-12-21(13-31(49)46(20,4)26(22)9-10-45(24,25)3)62-44-40(58)37(55)34(52)30(66-44)17-61-43-39(57)36(54)33(51)29(15-48)65-43/h5,19,21-22,24-40,42-44,47-58H,6-17H2,1-4H3/t19-,21+,22-,24+,25-,26-,27+,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38+,39+,40+,42+,43+,44+,45+,46-/m0/s1 |
| InChI Key | LTVACILKRHAGGE-VICWIDNBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H72O20 |
| Molecular Weight | 945.00 g/mol |
| Exact Mass | 944.46169468 g/mol |
| Topological Polar Surface Area (TPSA) | 324.00 Ų |
| XlogP | -1.20 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/eeb7f730-874c-11ee-87eb-4b81fa6ffaa6.jpg "2D Structure of (2R)-2-[(1S)-1-[(1S,3R,8S,9S,10R,13S,14S,17R)-1-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.63% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.91% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.73% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.00% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.41% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.12% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.73% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.72% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.63% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.62% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.48% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.37% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.53% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.32% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.15% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.89% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.06% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.90% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.47% | 94.73% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.92% | 97.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.60% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.96% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.93% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.93% | 92.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.78% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.05% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.72% | 96.47% |
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.
| Aniba ferrea |
| Withania somnifera |
| PubChem | 101168805 |
| LOTUS | LTS0135649 |
| wikiData | Q104168388 |