[(1R)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate
Internal ID | c1c86797-4a36-4e58-9132-f1a9d0e54538 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(1R)-1-[(1R,4R,5R,6R,8R,10R,11R,12R,16R,18S,21R)-10,11-dihydroxy-4,6,12,17,17-pentamethyl-18-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-en-8-yl]-2-hydroxy-2-methylpropyl] acetate |
SMILES (Canonical) | CC1CC(OC2(C1C3(CCC45CC46CCC(C(C6CC=C5C3(C2O)C)(C)C)OC7C(C(C(C(O7)CO)O)O)O)C)O)C(C(C)(C)O)OC(=O)C |
SMILES (Isomeric) | C[C@@H]1C[C@@H](O[C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC=C5[C@@]3([C@H]2O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)O)[C@H](C(C)(C)O)OC(=O)C |
InChI | InChI=1S/C38H60O12/c1-18-15-20(29(33(5,6)45)47-19(2)40)50-38(46)28(18)34(7)13-14-37-17-36(37)12-11-24(49-30-27(43)26(42)25(41)21(16-39)48-30)32(3,4)22(36)9-10-23(37)35(34,8)31(38)44/h10,18,20-22,24-31,39,41-46H,9,11-17H2,1-8H3/t18-,20-,21-,22+,24+,25+,26+,27-,28-,29-,30+,31-,34-,35-,36-,37+,38-/m1/s1 |
InChI Key | CNYNNXTXLZLYLM-WKZDHGJNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C38H60O12 |
Molecular Weight | 708.90 g/mol |
Exact Mass | 708.40847734 g/mol |
Topological Polar Surface Area (TPSA) | 196.00 Ų |
XlogP | 2.40 |
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 | 98.83% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.14% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.21% | 97.09% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.31% | 96.95% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.28% | 93.56% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.96% | 97.79% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.63% | 97.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.07% | 89.00% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.77% | 97.21% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.01% | 100.00% |
CHEMBL5028 | O14672 | ADAM10 | 85.46% | 97.50% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.25% | 89.34% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.81% | 86.33% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.68% | 100.00% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.81% | 92.88% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.78% | 96.61% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.36% | 91.24% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.81% | 95.71% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.53% | 95.89% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.45% | 94.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.37% | 85.14% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.25% | 98.75% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.78% | 94.45% |
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 | 102600395 |
LOTUS | LTS0088499 |
wikiData | Q104966453 |