Mimengoside D

Details

• Internal ID: 5ba68f12-5266-43d8-add8-ff6c19b9d05c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C47H76O17/c1-22-31(53)38(64-40-35(57)33(55)37(26(18-48)61-40)63-39-34(56)32(54)25(51)19-59-39)36(58)41(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,25-41,48-58H,10-21H2,1-7H3/t22-,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,43+,44+,45-,46-,47-/m1/s1
• InChI Key: BYBUJJNQSUNMID-YJZVTENUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₇
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.50825095 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 0.50

Synonyms

• (2S,3R,4S,5R)-2-((2R,3S,4R,5R,6S)-6-((2R,3R,4S,5S,6R)-2-(((3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy)-3,5-dihydroxy-6-methyloxan-4-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxyoxane-3,4,5-triol
• (2S,3R,4S,5R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• RefChem:158921
• 664345-04-4
• CHEMBL453682

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	98.87%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.67%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.91%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.35%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.56%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.35%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.14%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	88.95%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.57%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.98%	94.45%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	85.36%	92.78%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.89%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.76%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.97%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.63%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.57%	94.00%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	82.65%	95.52%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.78%	91.24%
CHEMBL1871	P10275	Androgen Receptor	81.10%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.05%	95.56%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.42%	97.86%

Plants that contains it

• Buddleja officinalis

Cross-Links

• PubChem: 21602030
• NPASS: NPC257964
• ChEMBL: CHEMBL453682
• LOTUS: LTS0014506
• wikiData: Q104949129