(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroperoxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | ee43479b-d700-4335-94e9-211797da5df1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroperoxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)OO)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(C/C=C/C(C)(C)OO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| InChI | InChI=1S/C54H92O25/c1-49(2,79-70)13-9-14-54(8,78-47-43(69)39(65)36(62)28(75-47)22-71-45-41(67)37(63)33(59)25(19-55)72-45)23-10-16-53(7)32(23)24(58)18-30-51(5)15-12-31(50(3,4)29(51)11-17-52(30,53)6)76-48-44(40(66)35(61)27(21-57)74-48)77-46-42(68)38(64)34(60)26(20-56)73-46/h9,13,23-48,55-70H,10-12,14-22H2,1-8H3/b13-9+/t23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,51-,52+,53+,54-/m0/s1 |
| InChI Key | BHDLXHMEKRLJOV-MRZJLKGWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C54H92O25 |
| Molecular Weight | 1141.30 g/mol |
| Exact Mass | 1140.59276842 g/mol |
| Topological Polar Surface Area (TPSA) | 407.00 Ų |
| XlogP | -1.30 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroperoxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/017f79c0-84aa-11ee-a4c4-35cdd9505134.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-2-[(3S,5S,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroperoxy-6-methylhept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 97.76% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.41% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.96% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.52% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.09% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.34% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.62% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.77% | 97.36% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.63% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.85% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.70% | 82.69% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.69% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.27% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.25% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.09% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.81% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.14% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.80% | 93.04% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.61% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.34% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.32% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.99% | 96.43% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.94% | 95.83% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.61% | 97.79% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.34% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.00% | 97.14% |
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.
| Panax notoginseng |
| PubChem | 162880346 |
| LOTUS | LTS0081300 |
| wikiData | Q104935898 |