Vinaginsenoside R7

Details

• Internal ID: f1e415f5-41a7-4043-a589-80b7d71c4490
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[2-[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-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(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)CO)O)O)O)C
• SMILES (Isomeric): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)C)O)C)OC8C(C(C(C(O8)CO)O)O)O)C
• InChI: InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-46-42(67)38(63)35(60)27(19-54)69-46)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)72-47-43(39(64)36(61)28(20-55)70-47)74-48-44(40(65)37(62)29(21-56)71-48)73-45-41(66)34(59)26(58)22-68-45/h10,24-48,54-67H,9,11-22H2,1-8H3
• InChI Key: ZXPNUZXGLAHYEE-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₉₀O₂₂
• Molecular Weight: 1079.30 g/mol
• Exact Mass: 1078.59237449 g/mol
• Topological Polar Surface Area (TPSA): 357.00 Ų
• XlogP: 0.90

Synonyms

There are no found synonyms.

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	97.82%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.62%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.56%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.14%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.99%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.38%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.27%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.19%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.70%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.75%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.39%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.91%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.36%	95.58%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.44%	92.88%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.06%	97.14%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.99%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.43%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.01%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	84.00%	94.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.95%	91.24%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.90%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.89%	100.00%
CHEMBL5028	O14672	ADAM10	81.72%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.25%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.18%	92.62%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.92%	95.83%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.40%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.29%	96.90%

Plants that contains it

• Panax notoginseng
• Panax vietnamensis

Cross-Links

• PubChem: 85106354
• LOTUS: LTS0183414
• wikiData: Q105385683