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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL259254
CHEMBL259254
Compound Name SANTONIN
ChEMBL Synonyms Alpha-Santonin | SANTONIN
Max Phase 0
Trade Names
Molecular Formula C15H18O3

Additional synonyms for CHEMBL259254 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H]1[C@@H]2CC[C@@]3(C)C=CC(=O)C(=C3[C@H]2OC1=O)C
Standard InChI InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10 ...
Download InChI
Standard InChI Key XJHDMGJURBVLLE-BOCCBSBMSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL259254

Molecule Features

CHEMBL259254 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov SANTONIN
The Cochrane Collaboration SANTONIN

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 CHEMBL259254. 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
CHEMBL4261 Hypoxia-inducible factor 1 alpha Homo sapiens 0.944
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.358
CHEMBL3614 Kappa opioid receptor Rattus norvegicus 0.316
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.261
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.235

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1697668 Solute carrier organic anion transporter family member 1B1 Homo sapiens 0.915
CHEMBL1743121 Solute carrier organic anion transporter family member 1B3 Homo sapiens 0.795
CHEMBL1075138 Tyrosyl-DNA phosphodiesterase 1 Homo sapiens 0.579
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.270
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.240
CHEMBL5619 DNA-(apurinic or apyrimidinic site) lyase Homo sapiens 0.205

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
246.3 246.1256 2.42 0 43.37 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 1.15 1.15 0 18 0.62

Structural Alerts

There are 5 structural alerts for CHEMBL259254. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XJHDMGJURBVLLE-BOCCBSBMSA-N
PubChem SID: 144203996 SID: 170465728 SID: 56463180
Wikipedia Santonin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL259254



Brenda 29736
ChEBI 16363
eMolecules 31266729 531409 29541962
EPA CompTox Dashboard DTXSID7045312
FDA SRS 1VL8J38ERO
IBM Patent System 2A8B08B1C050348BA7BD8433911CD752
KEGG Ligand C02206
LINCS LSM-6627
LipidMaps LMPR0103190001
Mcule MCULE-4974199679
Metabolights MTBLC16363
MolPort MolPort-002-507-204
Nikkaji J6.172G
NMRShiftDB 20028247
PubChem 221071
PubChem: Thomson Pharma 16949429 15122085
Rhea 16363
SureChEMBL SCHEMBL1133565
ZINC ZINC000003881689

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