[(2S,3S,4S,5R)-4,5-dihydroxy-2-[[(1R,3S,6R,8R,9R,11R,12R,14S,15S,16S)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
Internal ID | 977c7f61-4df8-450c-b6bc-6b84179cb76a |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | [(2S,3S,4S,5R)-4,5-dihydroxy-2-[[(1R,3S,6R,8R,9R,11R,12R,14S,15S,16S)-14-hydroxy-15-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate |
SMILES (Canonical) | CC(=O)OC1C(C(COC1OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O)O |
SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]([C@@H](CO[C@H]1O[C@@H]2CC[C@@]34C[C@@]35CC[C@]6([C@@H]([C@H](C[C@@]6([C@H]5C[C@H]([C@H]4C2(C)C)O[C@H]7[C@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@@]8(CC[C@H](O8)C(C)(C)O)C)C)O)O |
InChI | InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21-,22+,23+,24+,25+,26+,27-,28-,29+,30+,31-,32-,33+,34-,35+,36-,39-,40+,41-,42+,43-/m0/s1 |
InChI Key | AYWNHWGQTMCQIV-YNIDYINHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C43H70O15 |
Molecular Weight | 827.00 g/mol |
Exact Mass | 826.47147152 g/mol |
Topological Polar Surface Area (TPSA) | 234.00 Ų |
XlogP | 1.80 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.43% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.81% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.43% | 96.09% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.80% | 96.95% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.39% | 96.77% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.46% | 97.09% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.30% | 91.24% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.91% | 96.21% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.79% | 96.61% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.63% | 86.33% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.42% | 83.57% |
CHEMBL220 | P22303 | Acetylcholinesterase | 87.99% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.45% | 89.00% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.22% | 82.50% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.99% | 95.38% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.47% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.90% | 91.19% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.77% | 100.00% |
CHEMBL204 | P00734 | Thrombin | 85.73% | 96.01% |
CHEMBL2581 | P07339 | Cathepsin D | 85.19% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 84.77% | 95.93% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.55% | 95.50% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.44% | 91.07% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.33% | 92.62% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.79% | 92.50% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.77% | 95.71% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.95% | 98.75% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.90% | 97.14% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.65% | 92.86% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.60% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.46% | 95.89% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.27% | 92.88% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.15% | 85.14% |
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.
Astragalus mongholicus |
Astragalus oleifolius |
PubChem | 163013996 |
LOTUS | LTS0028656 |
wikiData | Q104921440 |