Meglutol

Details

• Internal ID: b653adb0-dcc6-4181-8625-00f24c827ca2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: 3-hydroxy-3-methylpentanedioic acid
• SMILES (Canonical): CC(CC(=O)O)(CC(=O)O)O
• SMILES (Isomeric): CC(CC(=O)O)(CC(=O)O)O
• InChI: InChI=1S/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)
• InChI Key: NPOAOTPXWNWTSH-UHFFFAOYSA-N
• Popularity: 372 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₅
• Molecular Weight: 162.14 g/mol
• Exact Mass: 162.05282342 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: -1.20

Synonyms

• 3-Hydroxy-3-methylglutaric acid
• 503-49-1
• 3-Hydroxy-3-methylpentanedioic acid
• Dicrotalic acid
• Lipoglutaren
• Medroglutaric acid
• Pentanedioic acid, 3-hydroxy-3-methyl-
• HMGA
• beta-Hydroxy-beta-methylglutaric acid
• 3-hydroxy-3-methyl-glutaric acid
• CB 337
• Meglutolum
• Meglutol [USAN:INN]
• CB-337
• Meglutolum [INN-Latin]
• 3-Hydroxy-3-methylglutarate
• Glutaric acid, 3-hydroxy-3-methyl-
• 3-Hydorxy-3-methylglutaric acid
• 3-Hydroxymethylglutarate
• EINECS 207-971-1
• UNII-CLA99KCD53
• NSC 361411
• NSC-361411
• BRN 1769194
• mevalon
• CLA99KCD53
• CHEMBL50444
• HMG
• beta-Hydroxy-beta-Methylglutarate
• CHEBI:16831
• (S)-Meglutol
• Dicrotalic acid;3-Hydroxy-3-methylglutaric acid
• 4-03-00-01166 (Beilstein Handbook Reference)
• (S)-3-Hydroxy-3-methylglutaric acid
• Dicrotalate
• 3-Hydroxy-3-methylglutaricAcid
• MFCD00002712
• MEGLUTOL [USAN]
• Meglutol (USAN/INN)
• MEGLUTOL [INN]
• MEGLUTOL [MI]
• MEGLUTOL [MART.]
• bmse000335
• D0G4BR
• D0IJ7H
• b-Hydroxy-b-methylglutarate
• 3-Methyl-3-hydroxyglutarate
• SCHEMBL28443
• MLS001066390
• b-Hydroxy-b-methylglutaric acid
• GTPL2960
• MEGxp0_001907
• 3-Methyl-3-hydroxyglutaric acid
• ACon1_000502
• DTXSID90198304
• 3-hydroxy-3-methyl glutaric acid
• NPOAOTPXWNWTSH-UHFFFAOYSA-N
• HMS3264B09
• Pharmakon1600-01506183
• HY-B1189
• 3-HYDROXY-3-METHYLPENTANE-1
• BDBM50160720
• NSC361411
• NSC760412
• AKOS000280741
• CCG-213633
• CS-4798
• DB04377
• NSC-760412
• NCGC00169018-01
• AS-63885
• GLUTARIC ACID, BETA-HYDROXY METHYL
• LS-71997
• SMR000471861
• 3-Hydroxy-3-methylglutaric acid, >=95%
• 3-Hydroxy-3-methylpentane-1,5-dioic Acid
• FT-0669836
• H0436
• C03761
• D04897
• F17049
• AB00698060_04
• A871595
• Q524670
• SR-01000763754
• SR-01000763754-2
• A90FC159-16ED-49CA-9A7F-D90B0A5B3EBC
• 3-Hydroxy-3-methylglutaric acid, purum, >=95.0% (GC)
• 3-Hydroxy-3-methylpentanedioic acid; Dicrotalic acid; Meglutol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL402	P04035	HMG-CoA reductase	4000 nM; 23.5 nM	IC50; Ki	PMID: 15686898; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.20%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.53%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.43%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.45%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.15%	97.25%

Plants that contains it

• Arabidopsis thaliana
• Lemna aequinoctialis
• Lotus corniculatus
• Lotus corniculatus subsp. corniculatus
• Medicago sativa
• Pogostemon cablin
• Tillandsia usneoides

Cross-Links

• PubChem: 1662
• NPASS: NPC310220
• ChEMBL: CHEMBL50444
• LOTUS: LTS0267988
• wikiData: Q524670