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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1087749
CHEMBL1087749
Compound Name LABDANE
ChEMBL Synonyms Labdane
Max Phase 0
Trade Names
Molecular Formula C20H38

Additional synonyms for CHEMBL1087749 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@@H](C)CC[C@H]1[C@@H](C)CC[C@H]2C(C)(C)CCC[C@]12C
Standard InChI InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8- ...
Download InChI
Standard InChI Key LEWJAHURGICVRE-AISVETHESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1087749

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
278.5 278.2974 7.03 4 0 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
0 0 1 0 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 9.48 9.48 0 20 0.52

Structural Alerts

There are no structural alerts for CHEMBL1087749

Compound Cross References

ChemSpider ChemSpider:LEWJAHURGICVRE-AISVETHESA-N
Wikipedia Labdane

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1087749



ChEBI 36505
EPA CompTox Dashboard DTXSID80429533
IBM Patent System 668C32ACB3B4F3DCC7F7F6160A354EC8
Nikkaji J247.893E
PubChem 9548711
PubChem: Thomson Pharma 74375518
SureChEMBL SCHEMBL333223
ZINC ZINC000049052497

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