Thyroxine; (S)-form, 5-Deiodo
AlkaPlorer ID: AK316080
Synonym: O-(4-Hydroxy-3,5-diiodophenyl)-3-iodotyrosine, 3-[4-(4-Hydroxy-3,5-diiodophenoxy)]-3-iodophenylalanine, 2-Amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoic acid, 5-Deiodothyroxine, 3,3',5-Triiodothyronine, T3
IUPAC Name: 2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3-iodophenyl]propanoic acid
Structure
SMILES: NC(CC1=CC=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(=O)O
InChI: InChI=1S/C15H12I3NO4/c16-9-3-7(4-12(19)15(21)22)1-2-13(9)23-8-5-10(17)14(20)11(18)6-8/h1-3,5-6,12,20H,4,19H2,(H,21,22)
InChIKey: HZCBWYNLGPIQRK-UHFFFAOYSA-N
Reference
A community-driven global reconstruction of human metabolism
PubChem CID: 58185739
CAS: 2820-50-0
LOTUS: LTS0212884
NPASS: NPC328137
COCONUT: CNP0255825.2
Source
Properties Information
Molecule Weight: 650.9760000000001
TPSA？: 92.78000000000002
MolLogP？: 3.952700000000001
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 | Bloom syndrome protein | Potency | 14125.4 | nM | None |
| Homo sapiens | DNA polymerase kappa | Potency | 7079.5 | nM | None |
| Homo sapiens | Glutaminase kidney isoform, mitochondrial | Potency | 28183.8 | nM | None |
| Homo sapiens | HEK293 | Potency | 35338.3 | nM | None |
| Homo sapiens | Histone acetyltransferase GCN5 | Potency | 14125.4 | nM | None |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 2818.4 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 28183.8 | nM | None |
| Homo sapiens | Thyroid hormone receptor | Ratio | 0.6 | None | 10.1021/jm00384a014 |
| Homo sapiens | Transthyretin | Binding affinity | 23.0 | None | 10.1021/jm00155a010 |
| Homo sapiens | Transthyretin | Concentration | 4.4e-08 | M | 10.1021/jm00155a010 |
| Homo sapiens | Ubiquitin carboxyl-terminal hydrolase 1 | Potency | 79432.8 | nM | None |
| Homo sapiens | Vitamin D receptor | Potency | 28183.8 | nM | None |
| Photinus pyralis | Luciferin 4-monooxygenase | Potency | 40533.4 | nM | None |
| Rattus norvegicus | GABA transporter 1 | IC50 | 13000.0 | nM | 10.1021/jm5015428 |
| Rattus norvegicus | GABA transporter 1 | Inhibition | nan | % | 10.1021/jm5015428 |
| Rattus norvegicus | Monocarboxylate transporter 8 | Km | 2200.0 | nM | 10.1074/jbc.m300909200 |
| Rattus norvegicus | Rattus norvegicus | Activity | 0.125 | % | 10.1021/jm00217a001 |
| Rattus norvegicus | Rattus norvegicus | log(%) | -0.903 | None | 10.1021/jm00217a001 |
| Rattus norvegicus | Transthyretin | Ratio | 0.65 | None | 10.1021/jm00384a014 |
| Trypanosoma brucei | 6-phospho-1-fructokinase | Potency | 28183.8 | nM | None |
| None | Unchecked | log(%) | -1.0 | None | 10.1021/jm00217a001 |
| None | Unchecked | Potency | 35338.3 | nM | None |
| None | Unchecked | RBA | 0.1 | % | 10.1021/jm00217a001 |