palmitoylcarnitine
AlkaPlorer ID: AK572121
Synonym: None
IUPAC Name: (3R)-3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate
Structure
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChI: InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1
InChIKey: XOMRRQXKHMYMOC-OAQYLSRUSA-N
Reference
A community-driven global reconstruction of human metabolism
PubChem CID: 11953816
CAS: 1935-18-8
LOTUS: LTS0183906
SuperNatural Ⅲ: SN0435782-02
NPASS: NPC326651
Source
Properties Information
Molecule Weight: 399.61600000000016
TPSA？: 66.43
MolLogP？: 4.2257000000000025
Number of H-Donors: 0
Number of H-Acceptors: 4
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus anthracis | Anthrax lethal factor | Potency | 12589.3 | nM | None |
| Bacillus subtilis | 4'-phosphopantetheinyl transferase ffp | Potency | 56234.1 | nM | None |
| Homo sapiens | Cellular tumor antigen p53 | Potency | 12589.3 | nM | None |
| Homo sapiens | Cellular tumor antigen p53 | Potency | 15848.9 | nM | None |
| Homo sapiens | Cellular tumor antigen p53 | Potency | 31622.8 | nM | None |
| Homo sapiens | Cytochrome P450 1A2 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C19 | AC50 | 39810.72 | nM | None |
| Homo sapiens | Cytochrome P450 2C19 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C19 | Potency | 39810.7 | nM | None |
| Homo sapiens | Cytochrome P450 2C9 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2C9 | Potency | 39810.7 | nM | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | 25118.86 | nM | None |
| Homo sapiens | Cytochrome P450 2D6 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 2D6 | Potency | 25118.9 | nM | None |
| Homo sapiens | Cytochrome P450 3A4 | AC50 | 39810.72 | nM | None |
| Homo sapiens | Cytochrome P450 3A4 | AC50 | nan | None | None |
| Homo sapiens | Cytochrome P450 3A4 | Potency | 39810.7 | nM | None |
| Homo sapiens | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Potency | 3981.1 | nM | None |
| Homo sapiens | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein | Potency | 39810.7 | nM | None |
| Homo sapiens | Glycine transporter 2 | IC50 | 600.0 | nM | 10.1021/acs.jmedchem.8b01775 |
| Homo sapiens | Hypoxia-inducible factor 1 alpha | Potency | 25118.9 | nM | None |
| Homo sapiens | Lysine-specific demethylase 4D-like | Potency | 10000.0 | nM | None |
| Homo sapiens | Menin/Histone-lysine N-methyltransferase MLL | Potency | 39810.7 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 19952.6 | nM | None |
| Homo sapiens | Nuclear factor NF-kappa-B p105 subunit | Potency | 11220.2 | nM | None |
| Homo sapiens | Thrombopoietin | Potency | 12589.3 | nM | None |
| Homo sapiens | Thyroid stimulating hormone receptor | Potency | 3981.1 | nM | None |
| Homo sapiens | Thyroid stimulating hormone receptor | Potency | 39810.7 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 29855.4 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 33498.3 | nM | None |
| Rattus norvegicus | Inositol monophosphatase 1 | Potency | 11220.2 | nM | None |
| Rattus norvegicus | Muscarinic acetylcholine receptor M1 | Potency | 5623.4 | nM | None |
| Rattus norvegicus | Muscarinic acetylcholine receptor M1 | Potency | 15848.9 | nM | None |
| Trypanosoma cruzi | Cruzipain | Potency | 15848.9 | nM | None |
| None | Unchecked | Potency | 7943.3 | nM | None |
| None | Unchecked | Potency | 31622.8 | nM | None |