[(2R,3S,4S,5R,6R)-6-[[(3S,5S,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
Internal ID | 40bab37a-5c11-42a3-b5c8-ec0e0e71cda7 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(2R,3S,4S,5R,6R)-6-[[(3S,5S,6S,8R,9R,10R,12R,13S,14R,17S)-3,12-dihydroxy-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methyl acetate |
SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2CC3(C(CC(C4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)O)C6(C2C(C(CC6)O)(C)C)C)C)OC7C(C(C(CO7)O)O)O)O)O |
SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@@]3([C@H](C[C@H]([C@@H]4[C@]3(CC[C@@H]4[C@@]5(CC[C@H](O5)C(C)(C)O)C)C)O)[C@@]6([C@H]2C([C@H](CC6)O)(C)C)C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O |
InChI | InChI=1S/C43H72O15/c1-20(44)53-19-25-31(49)32(50)34(57-36-33(51)30(48)23(46)18-54-36)37(56-25)55-24-17-42(8)26(40(6)13-11-27(47)38(2,3)35(24)40)16-22(45)29-21(10-14-41(29,42)7)43(9)15-12-28(58-43)39(4,5)52/h21-37,45-52H,10-19H2,1-9H3/t21-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31+,32-,33+,34+,35+,36-,37+,40+,41+,42+,43-/m0/s1 |
InChI Key | URPKGNJHPFKECW-SDPHUPRKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C43H72O15 |
Molecular Weight | 829.00 g/mol |
Exact Mass | 828.48712159 g/mol |
Topological Polar Surface Area (TPSA) | 234.00 Ų |
XlogP | 1.50 |
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 | 99.18% | 97.25% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.40% | 95.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.76% | 96.61% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.62% | 96.77% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.36% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.20% | 91.11% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.00% | 97.21% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.57% | 94.45% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.72% | 97.09% |
CHEMBL1871 | P10275 | Androgen Receptor | 90.71% | 96.43% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.67% | 96.95% |
CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.33% | 85.31% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 90.17% | 95.93% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.91% | 95.50% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 89.79% | 100.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.69% | 100.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.56% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.91% | 95.58% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.80% | 92.50% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.01% | 89.05% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.00% | 96.90% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.42% | 89.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.40% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.73% | 91.19% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.25% | 97.28% |
CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.17% | 97.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.49% | 94.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.49% | 95.89% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.35% | 95.38% |
CHEMBL5028 | O14672 | ADAM10 | 82.56% | 97.50% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.45% | 82.69% |
CHEMBL5957 | P21589 | 5'-nucleotidase | 81.84% | 97.78% |
CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.78% | 92.78% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.50% | 94.33% |
CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 80.55% | 97.86% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.48% | 100.00% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.35% | 82.50% |
CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.17% | 80.33% |
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.
Panax vietnamensis |
PubChem | 162996173 |
LOTUS | LTS0236688 |
wikiData | Q105277938 |