(2R,3R,4S,5R,6R)-2-[[(1S,2R,3R,7S,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | c56bdaf8-29d3-4f5d-a133-47b1f054f873 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2R,3R,4S,5R,6R)-2-[[(1S,2R,3R,7S,9S,12R,14R,17R,18R,19R,21R,22S)-2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracos-4-en-9-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CC=C6C4(C3O)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)O2)C(C)(C)O |
SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@H]7CC=C6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)O2)C(C)(C)O |
InChI | InChI=1S/C36H56O10/c1-17-14-18-27(31(4,5)42)46-36(45-18)26(17)32(6)12-13-35-16-34(35)11-10-22(44-28-25(40)24(39)23(38)19(15-37)43-28)30(2,3)20(34)8-9-21(35)33(32,7)29(36)41/h9,17-20,22-29,37-42H,8,10-16H2,1-7H3/t17-,18-,19-,20-,22+,23+,24+,25-,26-,27+,28+,29-,32-,33-,34-,35+,36+/m1/s1 |
InChI Key | JQSWONSGJKJQOF-XLWMKBOPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H56O10 |
Molecular Weight | 648.80 g/mol |
Exact Mass | 648.38734798 g/mol |
Topological Polar Surface Area (TPSA) | 158.00 Ų |
XlogP | 2.90 |
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 | 98.16% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.08% | 97.09% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 95.07% | 96.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 90.67% | 97.79% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.71% | 97.14% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.53% | 93.04% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.77% | 96.61% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.70% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.63% | 86.33% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.58% | 93.56% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.31% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 83.57% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.96% | 89.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.94% | 94.00% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.80% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.35% | 100.00% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.22% | 97.21% |
CHEMBL1871 | P10275 | Androgen Receptor | 80.11% | 96.43% |
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.
Actaea simplex |
PubChem | 162848809 |
LOTUS | LTS0102202 |
wikiData | Q105133656 |