Pantothenoylcysteine

Details

• Internal ID: 1dd3ed8d-c7ad-4635-adc2-52466dee44a2
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (2R)-2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• SMILES (Canonical): CC(C)(CO)C(C(=O)NCCC(=O)NC(CS)C(=O)O)O
• SMILES (Isomeric): CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O
• InChI: InChI=1S/C12H22N2O6S/c1-12(2,6-15)9(17)10(18)13-4-3-8(16)14-7(5-21)11(19)20/h7,9,15,17,21H,3-6H2,1-2H3,(H,13,18)(H,14,16)(H,19,20)/t7-,9-/m0/s1
• InChI Key: QSYCTARXWYLMOF-CBAPKCEASA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂N₂O₆S
• Molecular Weight: 322.38 g/mol
• Exact Mass: 322.11985760 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -1.40

Synonyms

• D-Pantothenoyl-L-cysteine
• 13147-34-7
• 8VL63G723P
• Cysteine, N-D-pantothenoyl-, L-
• N-((R)-Pantothenoyl)-L-cysteine
• UNII-8VL63G723P
• N-Pantothenoylcysteine
• N-[(R)-pantothenoyl]-L-cysteine
• (3-((R)-2,4-dihydroxy-3,3-dimethylbutanamido)propanoyl)-L-cysteine
• L-Cysteine, (2R)-2,4-dihydroxy-3,3-dimethylbutanoyl-beta-alanyl-
• L-Cysteine, N-((2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanyl-
• Pantothenylcystein
• N-Pantothenoylcystein
• C04079
• SCHEMBL1533858
• CHEBI:18416
• DTXSID901344076
• AKOS040753426
• (2R)-2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
• Q27103065
• N-{N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}-L-cysteine
• L-CYSTEINE, (2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL-.BETA.-ALANYL-
• L-CYSTEINE, N-((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)-.BETA.-ALANYL-
• (2R)-2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}-3-sulfanylpropanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.89%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.25%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	93.57%	83.82%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.60%	92.29%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.25%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.70%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.58%	95.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.79%	97.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.63%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.44%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.09%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.61%	85.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.88%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.70%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.36%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.37%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.68%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.08%	91.19%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 440217
• LOTUS: LTS0036868
• wikiData: Q27103065