(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,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]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: d614ed32-e67d-4e73-af29-d332f27ce2dd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,17S,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]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5C=CC78C6(CC(C9(C7CC(CC9)(C)C)CO8)O)C)C)C)C)O)O)CO)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]([C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5C=C[C@@]78[C@]6(C[C@H]([C@@]9([C@H]7CC(CC9)(C)C)CO8)O)C)C)C)C)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C48H78O16/c1-22-30(51)33(54)36(57)39(59-22)63-38-35(56)32(53)24(20-49)61-41(38)64-37-34(55)31(52)23(2)60-40(37)62-29-12-13-44(7)25(43(29,5)6)10-14-45(8)26(44)11-15-48-27-18-42(3,4)16-17-47(27,21-58-48)28(50)19-46(45,48)9/h11,15,22-41,49-57H,10,12-14,16-21H2,1-9H3/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: HMEMJYQIFNQSFR-DQKATWECSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₆
• Molecular Weight: 911.10 g/mol
• Exact Mass: 910.52898640 g/mol
• Topological Polar Surface Area (TPSA): 247.00 Ų
• XlogP: 2.60

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	97.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.28%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.63%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.92%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.97%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.83%	95.89%
CHEMBL2581	P07339	Cathepsin D	88.63%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.78%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.64%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.58%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.39%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.56%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.31%	96.21%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.59%	97.53%
CHEMBL1951	P21397	Monoamine oxidase A	82.00%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.76%	89.00%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.37%	96.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.18%	100.00%

Plants that contains it

• Bupleurum rotundifolium
• Montanoa tomentosa

Cross-Links

• PubChem: 101093904
• LOTUS: LTS0078971
• wikiData: Q105024818