Ginsenoside Rs5

Details

• Internal ID: 978f8af0-7802-4866-8d02-0a5781566a7a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
• 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)COC(=O)C)O)O)O)C)C)O)C)C
• SMILES (Isomeric): CC(=CCCC(=C)[C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)O)O)O)C)C)O)C)C
• InChI: InChI=1S/C44H72O13/c1-22(2)11-10-12-23(3)25-13-17-44(9)32(25)26(47)19-30-42(7)16-15-31(41(5,6)29(42)14-18-43(30,44)8)56-40-38(36(51)33(48)27(20-45)54-40)57-39-37(52)35(50)34(49)28(55-39)21-53-24(4)46/h11,25-40,45,47-52H,3,10,12-21H2,1-2,4-9H3/t25-,26-,27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40+,42+,43-,44-/m1/s1
• InChI Key: ZZTHVSDJFCDCGT-DTBLUQRWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₂O₁₃
• Molecular Weight: 809.00 g/mol
• Exact Mass: 808.49729235 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 5.50

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	97.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.19%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.03%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.45%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.51%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	91.28%	92.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.38%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.26%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.96%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.87%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.59%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.46%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.99%	91.19%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.79%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	84.29%	98.10%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.19%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.87%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.84%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.06%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.75%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.57%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.22%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.76%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.49%	92.62%
CHEMBL5028	O14672	ADAM10	81.42%	97.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.36%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.08%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.97%	95.83%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	80.75%	91.83%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.71%	93.00%

Plants that contains it

• Panax ginseng
• Panax quinquefolius

Cross-Links

• PubChem: 102021585
• NPASS: NPC117749