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TMB-8 , CAS No.57818-92-5, Channel blocker of 5-HT 3A
Basic Description
Synonyms
TMB-8 | 8-(Diethylamino)octyl 3,4,5-trimethoxybenzoate | 57818-92-5 | 8-(N,N-Diethylamino)octyl-3,4,5-trimethoxybenzoate | T9NF33OQ5T | TMB 8 | TM-8 | 3,4,5-Trimethoxybenzoic acid, 8-(diethylamino)octyl ester | UNII-T9NF33OQ5T | Lopac-861804 | Lopac0_000022 | BSPBio_001503 | CHE
Specifications & Purity
Moligand™
Grade
Moligand™
Action Type
CHANNEL BLOCKER
Mechanism of action
Channel blocker of 5-HT 3A
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Benzoic acids and derivatives
Intermediate Tree Nodes
Hydroxybenzoic acid derivatives
Direct Parent
Gallic acid and derivatives
Alternative Parents
P-methoxybenzoic acids and derivatives M-methoxybenzoic acids and derivatives Benzoic acid esters Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Trialkylamines Carboxylic acid esters Amino acids and derivatives Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Gallic acid or derivatives - M-methoxybenzoic acid or derivatives - P-methoxybenzoic acid or derivatives - Benzoate ester - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as gallic acid and derivatives. These are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
8-(diethylamino)octyl 3,4,5-trimethoxybenzoate
INCHI
InChI=1S/C22H37NO5/c1-6-23(7-2)14-12-10-8-9-11-13-15-28-22(24)18-16-19(25-3)21(27-5)20(17-18)26-4/h16-17H,6-15H2,1-5H3
InChIKey
IBQMHBGFMLHHLE-UHFFFAOYSA-N
Smiles
CCN(CCCCCCCCOC(=O)c1cc(OC)c(c(c1)OC)OC)CC
Isomeric SMILES
CCN(CC)CCCCCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
PubChem CID
5494
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
395.500 g/mol
XLogP3
5.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
16
Exact Mass
395.267 Da
Monoisotopic Mass
395.267 Da
Topological Polar Surface Area
57.200 Ų
Heavy Atom Count
28
Formal Charge
0
Complexity
388.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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