Vina-ginsenoside R8

Details

• Internal ID: 6b4575ee-89c8-4803-9d59-1634aaeca8f0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[4,5-dihydroxy-2-[[12-hydroxy-17-[6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6C3(CCC6C(C)(CC=CC(C)(C)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)C)C
• InChI: InChI=1S/C48H82O19/c1-43(2,61)13-9-14-48(8,67-41-38(60)35(57)32(54)25(20-50)63-41)22-10-16-47(7)30(22)23(52)18-28-45(5)15-12-29(44(3,4)27(45)11-17-46(28,47)6)65-42-39(36(58)33(55)26(21-51)64-42)66-40-37(59)34(56)31(53)24(19-49)62-40/h9,13,22-42,49-61H,10-12,14-21H2,1-8H3
• InChI Key: IAEZLXLDZBZQPU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₁₉
• Molecular Weight: 963.20 g/mol
• Exact Mass: 962.54503038 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: 0.80

Synonyms

• 156042-22-7
• Vinaginsenoside R8
• 2-[4,5-Dihydroxy-2-[[12-hydroxy-17-[6-hydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• DTXSID101107305
• B0005-479857
• beta-D-Glucopyranoside, (3beta,12beta)-20-(beta-D-glucopyranosyloxy)-12,25-dihydroxydammar-23-en-3-yl 2-O-beta-D-glucopyranosyl-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.36%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.57%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.28%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.10%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.16%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.71%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.62%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.50%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.45%	96.61%
CHEMBL1977	P11473	Vitamin D receptor	86.94%	99.43%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.92%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.90%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.94%	82.69%
CHEMBL2996	Q05655	Protein kinase C delta	84.51%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.69%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.51%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.91%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.46%	97.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.40%	95.58%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.36%	96.21%

Plants that contains it

• Panax vietnamensis

Cross-Links

• PubChem: 85131757
• LOTUS: LTS0266069
• wikiData: Q105036064