Details of the Drug

General Information of Drug (ID: DMMTJE3)

Drug Name

Zaragozic Acid D

Synonyms

Zaragozic acid D; UNII-N34668EC9D; CHEMBL502872; N34668EC9D; 155179-14-9; BDBM50292414; (7S,11xi,12xi,14E)-2,7-Anhydro-3,4-di-C-carboxy-8,9,10,12,13,14,15-heptadeoxy-12-methyl-15-phenyl-L-glycero-D-altro-pentadec-14-en-7-ulo-7,4-furanosonic acid 11-acetate 5-octanoate; L-glycero-D-altro-Pentadec-14-en-7-ulo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-C-carboxy-8,9,10,12,13,14,15-heptadeoxy-12-methyl-15-phenyl-, 11-acetate 5-octanoate, (7S,11xi,12xi,14E)-

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): 3

Molecular Weight (mw)

678.7

Logarithm of the Partition Coefficient (xlogp)

4.6

Rotatable Bond Count (rotbonds)

21

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C34H46O14
IUPAC Name: (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Canonical SMILES: CCCCCCCC(=O)O[C@@H]1[C@H]([C@]2(O[C@@H]([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C(=O)O)CCCC(C(C)C/C=C/C3=CC=CC=C3)OC(=O)C)O
InChI: InChI=1S/C34H46O14/c1-4-5-6-7-11-19-25(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)20-13-18-24(45-22(3)35)21(2)14-12-17-23-15-9-8-10-16-23/h8-10,12,15-17,21,24,26-28,37,44H,4-7,11,13-14,18-20H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b17-12+/t21?,24?,26-,27-,28-,32+,33-,34+/m1/s1
InChIKey: CGQGIYLITCUENM-FRHZWACMSA-N