Mimengoside E

Details

• Internal ID: abbe824b-1ba4-4f7b-9ad2-8cefb0eb6df0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6=CC=C8C7(CC(C9(C8CC(CC9)(C)C)CO)O)C)C)C)C)O)CO)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]3[C@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@H]([C@]5(C)CO)CC[C@@]7(C6=CC=C8[C@]7(C[C@@H]([C@@]9([C@H]8CC(CC9)(C)C)CO)O)C)C)C)C)O)CO)O)O)O
• InChI: InChI=1S/C54H88O22/c1-23-33(60)36(63)39(66)45(69-23)74-42-28(20-56)72-47(41(68)38(42)65)75-43-34(61)24(2)70-48(44(43)76-46-40(67)37(64)35(62)27(19-55)71-46)73-32-12-13-50(5)29(51(32,6)21-57)11-14-52(7)30(50)10-9-25-26-17-49(3,4)15-16-54(26,22-58)31(59)18-53(25,52)8/h9-10,23-24,26-29,31-48,55-68H,11-22H2,1-8H3/t23-,24+,26-,27+,28+,29+,31-,32-,33-,34-,35+,36+,37-,38+,39+,40+,41+,42+,43-,44+,45-,46-,47-,48-,50-,51-,52+,53+,54+/m0/s1
• InChI Key: NWQQCEBYZYQXIQ-MXADEGCQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₂
• Molecular Weight: 1089.30 g/mol
• Exact Mass: 1088.57672443 g/mol
• Topological Polar Surface Area (TPSA): 357.00 Ų
• XlogP: -0.50

Synonyms

• CHEMBL501564

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	97.30%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.45%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.06%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.33%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.43%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.17%	89.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	88.81%	97.53%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.51%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.33%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.01%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.17%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.51%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.29%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.51%	86.92%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.32%	96.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.49%	97.25%

Plants that contains it

• Buddleja officinalis

Cross-Links

• PubChem: 44566640
• NPASS: NPC138057
• ChEMBL: CHEMBL501564
• LOTUS: LTS0229387
• wikiData: Q105186764