(2S)-2-[(1S)-1-[(1S,3R,6S,7R,8R,11S,12S,14R,15R,16R)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,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]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-2,5-dihydropyran-6-one
Internal ID | f49a0202-70d2-422c-b911-742337f4b699 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives |
IUPAC Name | (2S)-2-[(1S)-1-[(1S,3R,6S,7R,8R,11S,12S,14R,15R,16R)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,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]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-2,5-dihydropyran-6-one |
SMILES (Canonical) | CC1C=CC(OC1=O)C(C)C2C(CC3(C2(CCC45C3CCC6C4(C5)CCC(C6(C)CO)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)C)C)O |
SMILES (Isomeric) | CC1C=C[C@H](OC1=O)[C@@H](C)[C@H]2[C@@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)O |
InChI | InChI=1S/C47H74O19/c1-20-6-7-24(62-39(20)59)21(2)30-22(50)14-45(5)28-9-8-27-43(3,19-49)29(10-11-46(27)18-47(28,46)13-12-44(30,45)4)65-42-38(31(52)23(51)16-60-42)66-41-37(58)35(56)33(54)26(64-41)17-61-40-36(57)34(55)32(53)25(15-48)63-40/h6-7,20-38,40-42,48-58H,8-19H2,1-5H3/t20?,21-,22-,23+,24+,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,37-,38-,40-,41+,42+,43+,44-,45+,46-,47+/m1/s1 |
InChI Key | YABAGJXBBNJGLI-MWLAUSFBSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C47H74O19 |
Molecular Weight | 943.10 g/mol |
Exact Mass | 942.48243013 g/mol |
Topological Polar Surface Area (TPSA) | 304.00 Ų |
XlogP | 0.30 |
There are no found synonyms. |
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 | 99.63% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.29% | 91.11% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.43% | 94.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.07% | 97.09% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.75% | 83.57% |
CHEMBL2581 | P07339 | Cathepsin D | 93.41% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.17% | 95.92% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.29% | 89.00% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.20% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.17% | 96.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.99% | 86.33% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.92% | 100.00% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.68% | 96.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.37% | 86.92% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.14% | 95.89% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.52% | 95.71% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.49% | 96.77% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.08% | 92.88% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.78% | 82.38% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.34% | 95.93% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.69% | 95.83% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.96% | 94.00% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.89% | 100.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.26% | 92.50% |
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 |
PubChem | 100978845 |
LOTUS | LTS0234590 |
wikiData | Q105345282 |