(2R,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-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]hept-5-en-2-yl]oxyoxane-3,4,5-triol
| Internal ID | f20905fe-fd0a-4b1c-953b-fed229f1c970 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-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]hept-5-en-2-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)O)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)OC7C(C(C(CO7)O)O)O)O)O)O)O)O)C |
| SMILES (Isomeric) | CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O)C |
| InChI | InChI=1S/C46H78O17/c1-21(2)10-9-13-46(8,22-11-15-44(6)30(22)23(47)16-28-43(5)14-12-29(50)42(3,4)38(43)24(48)17-45(28,44)7)63-41-37(57)34(54)32(52)26(62-41)19-59-39-36(56)33(53)27(20-60-39)61-40-35(55)31(51)25(49)18-58-40/h10,22-41,47-57H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27-,28+,29-,30-,31-,32+,33-,34-,35+,36+,37+,38-,39+,40-,41-,43+,44+,45+,46-/m0/s1 |
| InChI Key | DGBYYDCXKLJFHV-APTJGSOPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H78O17 |
| Molecular Weight | 903.10 g/mol |
| Exact Mass | 902.52390102 g/mol |
| Topological Polar Surface Area (TPSA) | 278.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-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]hept-5-en-2-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/a05e01b0-8283-11ee-a0f4-b3319285da52.jpg "2D Structure of (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[(2S)-6-methyl-2-[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,6,12-trihydroxy-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]hept-5-en-2-yl]oxyoxane-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.92% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.13% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.19% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.12% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.26% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.08% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.75% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.60% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.74% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.26% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.77% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.09% | 97.21% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.93% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.89% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.56% | 96.09% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 86.10% | 97.78% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.10% | 98.95% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.01% | 95.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.95% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.79% | 94.75% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 85.47% | 92.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.86% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.06% | 96.90% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.57% | 82.69% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.92% | 97.36% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.45% | 80.96% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.46% | 89.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.07% | 100.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.94% | 80.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.89% | 97.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.32% | 95.58% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.22% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 80.01% | 97.50% |
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.
| Panax notoginseng |
| PubChem | 101556841 |
| LOTUS | LTS0242376 |
| wikiData | Q104978539 |