ginsenoside R1

Details

Top
Internal ID dc7a7637-4a9c-4452-850a-81795cc503de
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[2-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,12-dihydroxy-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-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
InChI InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3,4)39(44)25(17-46(28,45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3
InChI Key LLPWNQMSUYAGQI-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H80O18
Molecular Weight 933.10 g/mol
Exact Mass 932.53446570 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 1.10

Synonyms

Top
BCP14046
LS-15480
Sanchinoside R1; Sanqi glucoside R1;Notoginsenoside-R1
2-[1-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-3,12-dihydroxy-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]-1,5-dimethyl-hex-4-enoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

2D Structure

Top
2D Structure of ginsenoside R1

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 98.70% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.41% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.94% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.88% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.83% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.06% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.40% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.60% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.42% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.34% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.28% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.19% 95.89%
CHEMBL1914 P06276 Butyrylcholinesterase 88.38% 95.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.95% 97.36%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.57% 95.58%
CHEMBL1937 Q92769 Histone deacetylase 2 86.27% 94.75%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 84.33% 90.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.44% 97.14%
CHEMBL1977 P11473 Vitamin D receptor 83.42% 99.43%
CHEMBL4105786 P41182 B-cell lymphoma 6 protein 82.96% 92.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.90% 96.90%
CHEMBL2581 P07339 Cathepsin D 82.70% 98.95%
CHEMBL259 P32245 Melanocortin receptor 4 82.50% 95.38%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.00% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.41% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.18% 92.88%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.24% 95.83%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.08% 91.24%

Plants that contains it

Top
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.
Panax ginseng
Panax japonicus
Panax notoginseng

Cross-Links

Top
PubChem 4483635
LOTUS LTS0103700
wikiData Q105153640