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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL455491
CHEMBL455491
Compound Name MYRCENE
ChEMBL Synonyms Myrcene | Beta-Myrcene
Max Phase 0
Trade Names
Molecular Formula C10H16

Additional synonyms for CHEMBL455491 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=CCCC(=C)C=C)C
Standard InChI InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3
Standard InChI Key UAHWPYUMFXYFJY-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL455491

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 3.69 4 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
- - 4.25 4.25 0 10 0.41

Structural Alerts

There are 6 structural alerts for CHEMBL455491. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UAHWPYUMFXYFJY-UHFFFAOYSA-N
PubChem SID: 144210669 SID: 17389137
Wikipedia Myrcene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL455491



ACToR 123-35-3
Brenda 24584 6090
ChEBI 17221
eMolecules 526705
EPA CompTox Dashboard DTXSID6025692
FDA SRS 3M39CZS25B
Human Metabolome Database HMDB0038169
IBM Patent System BBF84ACAF1991D7BBB687A11EA948DF8
KEGG Ligand C06074
LipidMaps LMPR0102010005
Metabolights MTBLC17221
MolPort MolPort-001-792-515
Nikkaji J2.010I
NMRShiftDB 10016287
PubChem 31253
PubChem: Thomson Pharma 14916067
Rhea 17221
SureChEMBL SCHEMBL21622
ZINC ZINC000001530331

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