(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(2S,5R,10S,13S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 02145f93-bc63-477b-968d-366c9d0ccc23
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(2S,5R,10S,13S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C=CC67C5(CC(C8(C6CC(CC8)(C)C)CO7)O)C)C)C)COC9C(C(C(C(O9)CO)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3CC[C@]4(C(C3(C)C)CC[C@@]5(C4C=CC67C5(C[C@@H](C8([C@H]6CC(CC8)(C)C)CO7)O)C)C)C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
• InChI: InChI=1S/C48H78O17/c1-22-30(51)32(53)36(57)40(61-22)65-38-24(20-59-39-35(56)33(54)31(52)23(19-49)62-39)63-41(37(58)34(38)55)64-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-60-48)28(50)18-46(45,48)8/h10,14,22-41,49-58H,9,11-13,15-21H2,1-8H3/t22-,23+,24+,25?,26?,27+,28-,29-,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40-,41-,44-,45+,46?,47?,48?/m0/s1
• InChI Key: VJEMOEYSQDKAQF-JAPAXUKASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₇
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.52390102 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: 1.60

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	98.21%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.86%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.21%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.13%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.20%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.17%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.90%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.84%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.04%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.03%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	87.22%	95.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.53%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	83.88%	89.05%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.90%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.73%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.50%	91.49%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.46%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.31%	97.25%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	81.83%	96.11%
CHEMBL1871	P10275	Androgen Receptor	81.43%	96.43%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.31%	97.53%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.83%	97.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.54%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.17%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.01%	100.00%

Plants that contains it

• Bupleurum chinense
• Bupleurum falcatum
• Bupleurum polyclonum
• Bupleurum rockii

Cross-Links

• PubChem: 11968910
• LOTUS: LTS0223242
• wikiData: Q105287185