[(1S,3R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
Internal ID | fafce832-34c2-4109-8e3b-3210ccbfe2c1 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives > Withanolide glycosides and derivatives |
IUPAC Name | [(1S,3R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-3-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy]oxan-2-yl]oxy-13-(hydroxymethyl)-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(CO7)O)O)O)OC8C(C(C(CO8)O)O)O)O)OC(=O)C)C)CO)O)C |
SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@](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)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)OC(=O)C)C)CO)O)C |
InChI | InChI=1S/C46H70O20/c1-19-12-32(64-40(57)20(19)2)45(5,58)30-9-8-26-24-7-6-22-13-23(14-31(61-21(3)49)44(22,4)25(24)10-11-46(26,30)18-48)62-43-37(56)39(66-42-36(55)34(53)28(51)17-60-42)38(29(15-47)63-43)65-41-35(54)33(52)27(50)16-59-41/h6,23-39,41-43,47-48,50-56,58H,7-18H2,1-5H3/t23-,24-,25+,26+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39-,41+,42+,43-,44+,45-,46-/m1/s1 |
InChI Key | WRBYBCDPZFZXGG-UXUANEKXSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H70O20 |
Molecular Weight | 943.00 g/mol |
Exact Mass | 942.44604462 g/mol |
Topological Polar Surface Area (TPSA) | 310.00 Ų |
XlogP | -2.00 |
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 |
---|---|---|---|---|
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.44% | 85.14% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.08% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.06% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.28% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.21% | 97.09% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.41% | 94.75% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.16% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.54% | 86.33% |
CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.19% | 90.08% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.64% | 94.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.41% | 97.14% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.70% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 86.62% | 98.95% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.19% | 93.04% |
CHEMBL5028 | O14672 | ADAM10 | 86.00% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.54% | 92.50% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.35% | 83.82% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.10% | 95.93% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.05% | 99.23% |
CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.94% | 94.01% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.60% | 91.07% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.05% | 91.19% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.46% | 94.73% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.34% | 94.45% |
CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.01% | 95.92% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.92% | 100.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.77% | 93.56% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.55% | 95.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.12% | 92.94% |
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.
Dunalia brachyacantha |
PubChem | 162943497 |
LOTUS | LTS0101195 |
wikiData | Q105311148 |