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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL196
CHEMBL196
Compound Name ASCORBATE
ChEMBL Synonyms Cetane-Caps TC | Ascorbic Acid | Ascorbicap | Vitamin C | Cenolate | Cevalin | Cebione | Cetane | Cevex | Cecon | E300 | Cevitamic Acid
Max Phase 4 (Approved)
Trade Names Cevex | Ascorbicap | Cecon | Cebione | Cetane-Caps TC | Cevalin | Vitamin C | Cenolate | Cetane
Molecular Formula C6H8O6

Additional synonyms for CHEMBL196 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H](O)[C@H]1OC(=O)C(=C1O)O
Standard InChI InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 ...
Download InChI
Standard InChI Key CIWBSHSKHKDKBQ-JLAZNSOCSA-N

Molecule Features

CHEMBL196 compound icon
Drug Type:Natural Product Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Y Parenteral:Y Topical:N Black Box:N Availability Type:Prescription-only

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 1 structural alerts for CHEMBL196. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL196

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL196. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.604

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL270 Mu opioid receptor Rattus norvegicus 0.294
CHEMBL4338 Purine nucleoside phosphorylase Homo sapiens 0.272
CHEMBL3775 Dual specificity phosphatase Cdc25A Homo sapiens 0.235

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
176.1 176.0321 -1.71 2 107.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .34 7.02 7.02 0 12 0.37

Compound Cross References

ATC A - ALIMENTARY TRACT AND METABOLISM
A11 - VITAMINS
A11G - ASCORBIC ACID (VITAMIN C), INCL. COMBINATIONS
A11GA - Ascorbic acid (vitamin C), plain
A11GA01 - ascorbic acid (vit C)

G - GENITO URINARY SYSTEM AND SEX HORMONES
G01 - GYNECOLOGICAL ANTIINFECTIVES AND ANTISEPTICS
G01A - ANTIINFECTIVES AND ANTISEPTICS, EXCL. COMBINATIONS
G01AD - Organic acids
G01AD03 - ascorbic acid

S - SENSORY ORGANS
S01 - OPHTHALMOLOGICALS
S01X - OTHER OPHTHALMOLOGICALS
S01XA - Other ophthalmologicals
S01XA15 - ascorbic acid

ChemSpider ChemSpider:CIWBSHSKHKDKBQ-JLAZNSOCSA-N
DailyMed ascorbic acid
PubChem SID: 144203866 SID: 144205657 SID: 144209325 SID: 144213275 SID: 170464728 SID: 17390038 SID: 26757776
Wikipedia Ascorbic_acid Vitamin_C

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL196



ChEBI 29073
DrugBank DB00126
eMolecules 29534153 492402 26405050
EPA CompTox Dashboard DTXSID5020106
FDA SRS PQ6CK8PD0R
Guide to Pharmacology 4532 4781
Human Metabolome Database HMDB00044
IBM Patent System 547778446AC0204262E8DE88D0FF13FA
KEGG Ligand C00072
MolPort MolPort-001-792-501
Nikkaji J301.821K J2.301I
PDBe ASC
PharmGKB PA451898
PubChem 54670067
PubChem: Drugs of the Future 22395201
PubChem: Thomson Pharma 15219590 15321981
Selleck vitamin-c-ascorbic-acid
SureChEMBL SCHEMBL785

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/CIWBSHSKHKDKBQ-JLAZNSOCSA-N spacer
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