ginsenoside R1

Details

• 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

• 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

• 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

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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

• Panax ginseng
• Panax japonicus
• Panax notoginseng

Cross-Links

• PubChem: 4483635
• LOTUS: LTS0103700
• wikiData: Q105153640