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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL449062
Compound Name LIMONENE
ChEMBL Synonyms D-Limonene
Max Phase 0
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

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

Clinical Data

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

Structural Alerts

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

Alternate Forms of Compound in ChEMBL


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

Compound Cross References

PubChem SID: 144207598
Wikipedia Limonene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL449062

ChEBI 15382
eMolecules 486254
Human Metabolome Database HMDB04321
IBM Patent System 18AEECD8547BF965E699C00D294DB8B5
IBM Patents US20070269522 US6416740 WO2000043840A1 EP0912711A1 US7303587 WO2000016626A1 EP0662096B1 WO2005004621A1 US20100139825 EP2038412A1 EP1754491B1 EP1681003A2 WO2005115397A2 US6224774 US5723709 US20050079993 WO2006065442A2 WO2000066185A1 WO2008089940A1 US5186722 US20020016281 WO2009063161A2 US20070028935 US5468415 EP2123250A1 US5362759 EP2087166A2 EP1986504A1 US20090117499 WO2010015591A1 EP2101598A2 US5500138 EP0519481B1 EP1447102A1 US7087255 US7462587 US7541155 US5932328 EP1057854B1 EP1091766B1 EP0017604A1 US20050121054 US20040018955 US6613346 US20070178203 US20040219195 US20040024496 US7528097 US20090302207 EP2111434B1 WO2009012415A1 USRE41115 WO2010080438A2 US20070108310 US5888957 US20020136706 EP1137426B1 US7434586 WO2004101007A2 WO2010025724A1 US6071624 US20050214210 EP0942045B1 EP2129362A2 WO1999029174A1 US20050215459 WO2008045449A2 EP0507244B1 US20030049208 WO2010088645A2 EP1001011B1 EP0787176B2 WO2004039169A1 WO2002048296A2 US20050274817 EP1458236B1 US20070218016 EP1626731A2 US20040210076 US7320954 US20030026823 EP1328273A2 US20060003947 US20040219196 US20020025384 WO2008061658A1 EP2226078A2 EP0662096A1 WO2006012098A2 US20010038919 US20020102316 US20040234648 EP1938750A2 US7059406 EP0837627A1 WO2010065930A1 WO2000035298A1 US20020001567 EP2099785B1 US20080065179
KEGG Ligand C06099
MolPort MolPort-002-507-206
Nikkaji J9.591E
PubChem 440917
PubChem: Thomson Pharma 15120000 15119999
ZINC ZINC00967513

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