Bupleuroside XII
| Internal ID | 4b42f446-4e7c-454e-bffa-659ddc79800e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(4R,6aR,6bS,8R,8aS,11S,14bS)-8-hydroxy-4,8a,11-tris(hydroxymethyl)-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3CCC4(C(C3(C)CO)CCC5(C4C=CC6=C7CC(CCC7(C(CC65C)O)CO)(C)CO)C)C)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC3CC[C@]4(C([C@]3(C)CO)CC[C@@]5(C4C=CC6=C7C[C@@](CC[C@@]7([C@@H](C[C@]65C)O)CO)(C)CO)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O |
| InChI | InChI=1S/C48H78O19/c1-22-31(54)34(57)37(60)41(63-22)67-39-33(56)26(18-62-40-36(59)35(58)32(55)25(17-49)64-40)65-42(38(39)61)66-30-10-11-44(3)27(45(30,4)20-51)9-12-46(5)28(44)8-7-23-24-15-43(2,19-50)13-14-48(24,21-52)29(53)16-47(23,46)6/h7-8,22,25-42,49-61H,9-21H2,1-6H3/t22-,25+,26+,27?,28?,29+,30?,31-,32+,33-,34+,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,46+,47+,48+/m0/s1 |
| InChI Key | ADBAOQFRJFTJSD-SAGKUDLOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C48H78O19 |
| Molecular Weight | 959.10 g/mol |
| Exact Mass | 958.51373025 g/mol |
| Topological Polar Surface Area (TPSA) | 318.00 Ų |
| XlogP | -1.00 |
| CHEMBL1159410 |
| 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 | 99.02% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.50% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.89% | 97.36% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.29% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.17% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.94% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.87% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.44% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.97% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.83% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.38% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.73% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.56% | 95.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.32% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.23% | 94.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.29% | 95.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.27% | 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.
| Bupleurum scorzonerifolium |
| PubChem | 46905084 |
| LOTUS | LTS0079870 |
| wikiData | Q104909444 |