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Compound Detail

CHEMBL220190

ASCORBYL PALMITATE
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CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220190
Name ASCORBYL PALMITATE
Phase Preclinical
Structure Type MOL
InChI Key QAQJMLQRFWZOBN-LAUBAEHRSA-N

Known Names

6-o-palmitoylascorbic acid Ascorbyl monopalmitate Ascorbyl palmitate Cetyl ascorbate E-304 E304 Ins no.304 Ins-304 L-ascorbic acid 6-palmitate L-ascorbic acid, 6-hexadecanoate NSC-402451
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
11
Known Names

Molecular Properties

414.5
MW (Da)
4.62
ALogP
7
HBA
3
HBD
113.3
PSA (Ų)
0.23
QED
0
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product

Extended Properties

Molecular Formula C22H38O7
MW 414.54
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 0.92

Activity Summary

IC50 11 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HSP60/HSP10
CHEMBL4106131
 IC50 5.51 5.51 3100.0 1
GroEL/GroES
CHEMBL4106139
 IC50 5.46 5.265 3500.0 2
Unchecked
CHEMBL612545
 IC50 5.38 4.916 4200.0 5
Thiosulfate sulfurtransferase
CHEMBL4295835
 IC50 4.28 4.28 53000.0 1
Pancreatic alpha-amylase
CHEMBL2699
 IC50 4.2 4.2 62500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HSP60/HSP10 IC50 = 3100.0 nM 5.51 Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia co... 30852084
GroEL/GroES IC50 = 3500.0 nM 5.46 Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Esche... 30852084
Unchecked IC50 = 4200.0 nM 5.38 Inhibition of Streptococcus agalactiae 4755 hyaluronidase at pH 5.0 16908142
Unchecked IC50 = 4200.0 nM 5.38 Inhibition of Streptococcus agalactiae 4755 hyaluronidase after 30 mins by turbi... 21803461
Unchecked IC50 = 4200.0 nM 5.38 Inhibition of Streptococcus agalactiae 4755 hyaluronidase at pH 5.0 after 30 min... 21803461
GroEL/GroES IC50 = 8500.0 nM 5.07 Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... 30852084
Thiosulfate sulfurtransferase IC50 = 53000.0 nM 4.28 Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodane... 30852084
Unchecked IC50 = 57000.0 nM 4.24 Inhibition of bovine hyaluronidase at pH 5.0 16908142
Pancreatic alpha-amylase IC50 = 62500.0 nM 4.2 The compound was tested for inhibition of malt Alpha-amylase by Megazyme assay 10915054
Unchecked IC50 = 62500.0 nM 4.2 Inhibition of malt alpha-amylase 26395057

Literature References

PubMed DOI Target Context # Activities
21803461 10.1016/j.ejmech.2011.07.014 Hyaluronidase 16
30852084 10.1016/j.bmcl.2019.02.028 GroEL/GroES 4
10915054 10.1016/s0960-894x(00)00288-2 Pancreatic alpha-amylase 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
21803461 10.1016/j.ejmech.2011.07.014 Unchecked 2
16908142 10.1016/j.bmcl.2006.07.087 Unchecked 2
9873419 10.1016/s0960-894x(98)00298-4 Unchecked 2
21421276 10.1016/j.ejmech.2011.02.068 RBL-2H3 1
9873419 10.1016/s0960-894x(98)00298-4 Alpha-amylase 1A 1
9873419 10.1016/s0960-894x(98)00298-4 Pancreatic alpha-amylase 1
22390834 10.1016/j.bmcl.2012.02.022 ADMET 1
22390834 10.1016/j.bmcl.2012.02.022 RD 1
22390834 10.1016/j.bmcl.2012.02.022 Human alphaherpesvirus 1 1
26395057 10.1016/j.bmc.2015.09.007 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
31223449 10.1021/acsmedchemlett.9b00093 Beta-lactamase 1
31223449 10.1021/acsmedchemlett.9b00093 Chymotrypsinogen A 1
31223449 10.1021/acsmedchemlett.9b00093 Unchecked 1
9873419 10.1016/s0960-894x(98)00298-4 Alpha-amylase 1

Data from ChEMBL 36 via Core Engine