Mimengoside C

Details

• Internal ID: aa28be5a-2d6c-4b5a-aa4b-bf0e85cb04b6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-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]-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(C6C=CC8=C9CC(CCC9(C(CC87C)O)CO)(C)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([C@@H]6C=CC8=C9CC(CC[C@@]9([C@H](C[C@]87C)O)CO)(C)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/h9-10,23-24,27-48,55-68H,11-22H2,1-8H3/t23-,24+,27+,28+,29+,30+,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: NGKWNCMSRYLUCM-YFQSRCFUSA-N
• Popularity: 2 references 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: -0.70

Synonyms

• RefChem:158920
• 664345-03-3
• (2S,3R,4R,5R,6S)-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)-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
• (2S,3R,4R,5R,6S)-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]-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
• CHEMBL525972

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	98.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.96%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.62%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.89%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.70%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.44%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.54%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	87.37%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.52%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.75%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.38%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.29%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.66%	91.24%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.51%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	81.48%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.98%	95.56%

Plants that contains it

• Buddleja officinalis

Cross-Links

• PubChem: 44566639
• NPASS: NPC126147
• ChEMBL: CHEMBL525972
• LOTUS: LTS0153933
• wikiData: Q105178984