2-[1-[6-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-5-methyl-2,3-dihydropyran-6-one
| Internal ID | 37523f18-1ef7-4011-8e7b-7105ced04d0b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives |
| IUPAC Name | 2-[1-[6-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-5-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | CC1=CCC(OC1=O)C(C)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)CO)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O |
| SMILES (Isomeric) | CC1=CCC(OC1=O)C(C)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)CO)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)O |
| InChI | InChI=1S/C41H64O14/c1-19-6-7-23(52-34(19)50)20(2)28-21(44)14-39(5)26-9-8-25-37(3,18-43)27(10-11-40(25)17-41(26,40)13-12-38(28,39)4)54-36-33(29(46)22(45)16-51-36)55-35-32(49)31(48)30(47)24(15-42)53-35/h6,20-33,35-36,42-49H,7-18H2,1-5H3 |
| InChI Key | OKWLDWGMBXBXMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C41H64O14 |
| Molecular Weight | 780.90 g/mol |
| Exact Mass | 780.42960671 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | 2.50 |
| There are no found synonyms. |
![2D Structure of 2-[1-[6-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-5-methyl-2,3-dihydropyran-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/6874ee80-8671-11ee-91f6-47e71587b967.jpg "2D Structure of 2-[1-[6-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethyl]-5-methyl-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.90% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.86% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.81% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.57% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.28% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.14% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.79% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.10% | 89.00% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.75% | 83.57% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.90% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.86% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.43% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.09% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.34% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.30% | 96.77% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.30% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.85% | 94.73% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.97% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.67% | 91.07% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.29% | 97.36% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.07% | 96.21% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.83% | 91.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.39% | 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.
| Aquilegia flabellata |
| Brassica napus |
| PubChem | 162925426 |
| LOTUS | LTS0212278 |
| wikiData | Q105218052 |