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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449062
CHEMBL449062
Compound Name LIMONENE
ChEMBL Synonyms D-LIMONENE
Max Phase 1
Trade Names
Molecular Formula C10H16

Additional synonyms for CHEMBL449062 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=C)[C@@H]1CCC(=CC1)C
Standard InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H ...
Download InChI
Standard InChI Key XMGQYMWWDOXHJM-JTQLQIEISA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL449062

Molecule Features

CHEMBL449062 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
BREAST NEOPLASMSD001943EFO:0000305BREAST CARCINOMA1ClinicalTrials

Clinical Data

ClinicalTrials.gov LIMONENE
The Cochrane Collaboration LIMONENE

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
136.2 136.1252 3.5 1 0 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 4.55 4.55 0 10 0.48

Structural Alerts

There are 2 structural alerts for CHEMBL449062. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XMGQYMWWDOXHJM-JTQLQIEISA-N
PubChem SID: 144207598
Wikipedia Limonene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449062



Brenda 6927 59549 131543 50377 78699 18691 5882 149159
ChEBI 15382
DrugBank DB08921
eMolecules 486254
EPA CompTox Dashboard DTXSID1020778
FDA SRS GFD7C86Q1W
Human Metabolome Database HMDB0004321
IBM Patent System 18AEECD8547BF965E699C00D294DB8B5
KEGG Ligand C06099
LipidMaps LMPR0102090013
Metabolights MTBLC15382
MolPort MolPort-002-507-206
Nikkaji J9.591E
PubChem 440917
PubChem: Thomson Pharma 15120000 15119999
Rhea 15382
SureChEMBL SCHEMBL22013
ZINC ZINC000000967513

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