General Information of Drug (ID: DMSZ3T6)

Drug Name
5-{8(Z),11(Z),14-pentadecatrienyl}resorcinol
Synonyms
Cardol triene; CHEMBL459603; 5-(8Z,11Z,14-Pentadecatrienyl)resorcinol; 79473-24-8; CHEBI:52680; 5-(pentadeca-8,11,14-trien-1-yl)resorcinol; 5-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzene-1,3-diol; (8Z,11Z)-5-(pentadeca-8,11,14-trien-1-yl)resorcinol; 5-pentadecatrienyl resorcinol; 5-{8(Z),11(Z),14-pentadecatrienyl}resorcinol; 5-((8Z,11Z)-pentadeca-8,11,14-trien-1-yl)benzene-1,3-diol; SCHEMBL2467234; MEGxp0_000811; ACon1_000596; DTXSID30872873; MolPort-001-740-965; 1,3-Benzenediol, 5-(8Z,11Z)-8,11,14-pentadecatrienyl-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 314.5
Logarithm of the Partition Coefficient (xlogp) 7.2
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C21H30O2
IUPAC Name
5-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzene-1,3-diol
Canonical SMILES
C=CC/C=C\\C/C=C\\CCCCCCCC1=CC(=CC(=C1)O)O
InChI
InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7-
InChIKey
OOXBEOHCOCMKAC-UTOQUPLUSA-N
Cross-matching ID
PubChem CID
13259919
ChEBI ID
CHEBI:52680
CAS Number
79473-24-8
TTD ID
D03ESC

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosinase (TYR) TTULVH8 TYRO_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosinase (TYR) DTT TYR 6.68E-04 2.54 1.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Tyrosinase inhibitors from Anacardium occidentale fruits. J Nat Prod. 1994 Apr;57(4):545-51.