Details of the Drug

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]
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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