Details of the Drug

General Information of Drug (ID: DM5KNCX)

Drug Name

N-cetylgallate

Synonyms

Cetyl gallate; 5026-65-3; Hexadecyl Gallate; Hexadecyl 3,4,5-trihydroxybenzoate; Gallic Acid Cetyl Ester; n-cetylgallate; n-Hexadecyl-gallate; UNII-X1J85N35ZO; CHEMBL464675; X1J85N35ZO; 3,4,5-Trihydroxybenzoic acid hexadecyl ester; Cetylgallat; HexadecylGallate; EINECS 225-715-7; ACMC-209kkz; AC1L2VUG; AC1Q67EH; Gallic Acid Hexadecyl Ester; SCHEMBL36506; Benzoic acid, 3,4,5-trihydroxy-, hexadecyl ester; CTK8B1762; DTXSID00198254; MolPort-006-116-598; TYCUSKFOGZNIBO-UHFFFAOYSA-N; KS-000013SR; BDBM50250973; ANW-30945; ZINC33861467

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)

394.5

Logarithm of the Partition Coefficient (xlogp)

8

Rotatable Bond Count (rotbonds)

17

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H38O5
IUPAC Name: hexadecyl 3,4,5-trihydroxybenzoate
Canonical SMILES: CCCCCCCCCCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O
InChI: InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-28-23(27)19-17-20(24)22(26)21(25)18-19/h17-18,24-26H,2-16H2,1H3
InChIKey: TYCUSKFOGZNIBO-UHFFFAOYSA-N