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name Structure Reference Source Properties Activities Metabolism

Thyroxine; (±)-form

AlkaPlorer ID: AK316079

Synonym: None

IUPAC Name: 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid

Structure

SMILES: NC(CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O

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InChI: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)

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InChIKey: XUIIKFGFIJCVMT-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
Bos taurus Bos Bovidae Artiodactyla Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 776.8720000000001

TPSA？: 92.78000000000002

MolLogP？: 4.5573000000000015

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 15848.9 nM None
Homo sapiens Arachidonate 15-lipoxygenase Potency 12589.3 nM None
Homo sapiens Cytochrome P450 3A4 Potency 31622.8 nM None
Homo sapiens DNA polymerase kappa Potency 35481.3 nM None
Homo sapiens Endoplasmic reticulum-associated amyloid beta-peptide-binding protein Potency 10000.0 nM None
Homo sapiens Histone acetyltransferase GCN5 Potency 39810.7 nM None
Homo sapiens Macrophage migration inhibitory factor IC50 15800.0 nM 10.1021/acs.jmedchem.8b00589
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 10000.0 nM None
Homo sapiens Microtubule-associated protein tau Potency 22387.2 nM None
Homo sapiens Thyroxine-binding globulin log(%) 2.0 None 10.1021/jm00217a001
Homo sapiens Thyroxine-binding globulin RBA 100.0 % 10.1021/jm00217a001
Homo sapiens Transthyretin Binding affinity 63.0 None 10.1021/jm00155a010
Homo sapiens Transthyretin Concentration 1.6e-08 M 10.1021/jm00155a010
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 1 Potency 56234.1 nM None
Homo sapiens Ubiquitin carboxyl-terminal hydrolase 2 Potency 25118.9 nM None
Homo sapiens Vitamin D receptor Potency 50118.7 nM None
Rattus norvegicus Rattus norvegicus Activity 18.1 % 10.1021/jm00217a001
Rattus norvegicus Rattus norvegicus log(%) 1.258 None 10.1021/jm00217a001
None NON-PROTEIN TARGET Potency 5.3 nM None
None NON-PROTEIN TARGET Potency 10583.9 nM None
None NON-PROTEIN TARGET Potency 23694.5 nM None
None Unchecked log(%) 1.097 None 10.1021/jm00217a001
None Unchecked log(%) 1.141 None 10.1021/jm00217a001
None Unchecked log(activity) 2.0 None 10.1021/jm00227a003
None Unchecked RBA 12.5 % 10.1021/jm00217a001
None Unchecked RBA 13.85 % 10.1021/jm00217a001

Metabolism Information