(2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,9-bis(hydroxymethyl)-4a,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid

Details

• Internal ID: a3ae5ae4-0bcc-4160-bcb5-0b36b3c8c909
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,4aS,5R,6aR,6aS,6bR,8aR,9R,10S,12aS)-10-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,9-bis(hydroxymethyl)-4a,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)C)(CO)C(=O)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)OS(=O)(=O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6C[C@@](CC[C@@]6([C@@H](C[C@]54C)O)C)(CO)C(=O)O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)OS(=O)(=O)O)O)O)O
• InChI: InChI=1S/C48H76O23S/c1-21-30(54)37(69-40-35(59)33(57)36(25(18-50)67-40)71-72(62,63)64)38(70-39-34(58)32(56)31(55)24(17-49)66-39)41(65-21)68-29-10-11-44(3)26(45(29,4)19-51)9-12-46(5)27(44)8-7-22-23-15-48(20-52,42(60)61)14-13-43(23,2)28(53)16-47(22,46)6/h7-8,21,24-41,49-59H,9-20H2,1-6H3,(H,60,61)(H,62,63,64)/t21-,24-,25-,26-,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38-,39+,40+,41+,43+,44+,45+,46-,47-,48+/m1/s1
• InChI Key: XVVUETYUPIHMOP-XQYZURGZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₂₃S
• Molecular Weight: 1053.20 g/mol
• Exact Mass: 1052.44980984 g/mol
• Topological Polar Surface Area (TPSA): 387.00 Ų
• XlogP: -2.00

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	94.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.18%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.10%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.84%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.77%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.29%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.43%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.00%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.52%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.98%	96.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.79%	92.78%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.41%	97.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.08%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.97%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.94%	96.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.93%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.93%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.76%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.58%	95.93%
CHEMBL5028	O14672	ADAM10	81.35%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.32%	91.07%
CHEMBL220	P22303	Acetylcholinesterase	80.75%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.35%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	80.04%	92.50%

Plants that contains it

• Bupleurum rigidum

Cross-Links

• PubChem: 101209185
• LOTUS: LTS0043015
• wikiData: Q105343212