ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL487602
CHEMBL487602
Compound Name TOTAROL
ChEMBL Synonyms (+)-Totarol | Totarol
Max Phase 0
Trade Names
Molecular Formula C20H30O

Additional synonyms for CHEMBL487602 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1c(O)ccc2c1CC[C@H]3C(C)(C)CCC[C@]23C
Standard InChI InChI=1S/C20H30O/c1-13(2)18-14-7-10-17-19(3,4)11-6-12-20(17, ...
Download InChI
Standard InChI Key ZRVDANDJSTYELM-FXAWDEMLSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL487602

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
286.5 286.2297 5.55 1 20.23 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.9 - 6.41 6.41 1 21 0.72

Structural Alerts

There are no structural alerts for CHEMBL487602

Compound Cross References

ChemSpider ChemSpider:ZRVDANDJSTYELM-FXAWDEMLSA-N
PubChem SID: 93576950
Wikipedia Totarol

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL487602



ACToR 511-15-9
BindingDB 50392993
ChEBI 69241
eMolecules 518070
EPA CompTox Dashboard DTXSID9047752
FDA SRS 67NH2854WW
IBM Patent System 0F472F8107D0CB1400850A1CBFA9F11E
LipidMaps LMPR0104070001
Metabolights MTBLC69241
MolPort MolPort-003-936-051
Nikkaji J14.012K
PubChem 92783
PubChem: Thomson Pharma 14897854 16266147
SureChEMBL SCHEMBL285501
ZINC ZINC000001872131

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