Clinoposaponin XI

Details

• Internal ID: 37950963-a115-4f66-b794-c918508b0afc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(2S,4S,5R,8R,10S,13S,14R,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-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)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](C2(C)C)CC[C@@]4([C@@H]3C=CC56[C@]4(C[C@@H](C7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
• InChI: InChI=1S/C48H78O17/c1-22-30(52)37(64-39-35(57)33(55)31(53)23(19-49)61-39)38(65-40-36(58)34(56)32(54)24(20-50)62-40)41(60-22)63-29-11-12-44(6)25(43(29,4)5)9-13-45(7)26(44)10-14-48-27-17-42(2,3)15-16-47(27,21-59-48)28(51)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?/m1/s1
• InChI Key: UKBCURZIYXTEHQ-OPWJELMASA-N
• Popularity: 1 reference 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: 2.10

Synonyms

• 159122-01-7
• (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[[(2S,4S,5R,8R,10S,13S,14R,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-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• (+)-Clinoposaponin XI
• 13,28-Epoxy-16,23-dihydroxyolean-11-en-3-yl-glucopyranosyl-1-2-(glucopyranosyl-1-3)fucopyranoside
• beta-D-Galactopyranoside, (3beta,16beta)-13,28-epoxy-16-hydroxyolean-11-en-3-yl O-beta-D-glucopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-6-deoxy-

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	97.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.37%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.96%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.29%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.73%	97.36%
CHEMBL2581	P07339	Cathepsin D	89.59%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.49%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.28%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.78%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.57%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.88%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.04%	92.94%
CHEMBL1914	P06276	Butyrylcholinesterase	83.53%	95.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.70%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.23%	89.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.97%	97.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.27%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	80.24%	97.53%

Plants that contains it

• Clinopodium chinense
• Clinopodium vulgare

Cross-Links

• PubChem: 190938
• LOTUS: LTS0129491
• wikiData: Q105274431