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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL481044
CHEMBL481044
Compound Name ELEMICIN
ChEMBL Synonyms Myristicin
Max Phase 0
Trade Names
Molecular Formula C11H12O3

Additional synonyms for CHEMBL481044 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(CC=C)cc2OCOc12
Standard InChI InChI=1S/C11H12O3/c1-3-4-8-5-9(12-2)11-10(6-8)13-7-14-11/h3, ...
Download InChI
Standard InChI Key BNWJOHGLIBDBOB-UHFFFAOYSA-N

Structural Alerts

There are 3 structural alerts for CHEMBL481044. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL481044

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
192.2 192.0786 2.59 3 27.69 -


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
- - 2.59 2.59 1 14 0.69

Compound Cross References

ChemSpider ChemSpider:BNWJOHGLIBDBOB-UHFFFAOYSA-N
PubChem SID: 144207370 SID: 17388888 SID: 49718199
Wikipedia Myristicin

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL481044



ACToR 607-91-0
eMolecules 477119
FDA SRS 04PD6CT78W
Human Metabolome Database HMDB35873
IBM Patent System B3113570B6D44A5F1713BD27A6E88A2F
IBM Patents US20080312264 US20050049230 EP1522233A2 EP1332772A2 WO1999056567A1 EP0986367A1 EP1967197A1 WO2001075211A2 EP1319412A1 US20100035789 US7494965 US20050079993 US7695524 US20070248693 US20060002860 EP1520850A2 US20050026793 US20090250608 EP1290132B1 US6821042 WO2009005513A1 US6866888 US20040151750 EP1357811A1 WO2008145582A1 WO2005102286A1 US20080230052 US7749952 EP1927587A2 WO2005016313A1 US20070183979 US20060039864 EP1767514B1 US20030113288 WO2007078782A1 US7384903 EP1559429A2 WO2001087360A2 WO1997030688A1 WO2009112033A1 US20080311049 EP0787176A1 WO2010065962A2 US7776915 US6004969 US20060177380 EP1528141A1 US20100162416 WO2002090481A1 EP2048953A2 US5833999 US7115173 US20050091755 US20100115708 US7534758 US7091171 EP1133322B1 WO2004101007A2 US20060216251 US6726362 EP1212396A2 US5510363 WO2004052347A1 WO2006080013A2 WO1998035650A1 US4670463 EP0183436A2 US7845359 WO2001016264A2 US6565867 WO2004098662A1 WO2006082097A1 EP2167018A2 US20050192204 US20070054815 WO2000030691A1 EP1617881A2 US5500137 US20060110327 US6750188 US20040235690 US20080008811 WO2005085404A1 US20020013234 EP1618800A1 WO2001085888A2 US7524809 WO2005016314A1 WO1997031094A1 WO2003029551A1 US20050075368 US20030066138 US5720304 US20040102350 US20040067322 US6680289 US6926901 EP1798279A1 US20050079143 EP1718719A1
KEGG Ligand C10480
Mcule MCULE-6209105333
MolPort MolPort-003-925-569
Nikkaji J36.670F
PubChem 4276
PubChem: Thomson Pharma 15219870
SureChEMBL SCHEMBL68041
ZINC ZINC00403089

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