Details of the Drug

General Information of Drug (ID: DML4WQJ)

Drug Name

Zaragozic Acid D2

Synonyms

Zaragozic acid D2; UNII-W832OVP6BY; W832OVP6BY; CHEMBL502210; 155179-15-0; Zaragozic acid D(2); BDBM50292413; 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-hexptadeoxy-12-methyl-15-phenyl-, 11-acetate 5-decanoate, (7S,11xi,12xi,14E)-

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): 4

Molecular Weight (mw)

706.8

Logarithm of the Partition Coefficient (xlogp)

5.7

Rotatable Bond Count (rotbonds)

23

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

14

Chemical Identifiers

Formula: C36H50O14
IUPAC Name: (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
Canonical SMILES: CCCCCCCCCC(=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/C36H50O14/c1-4-5-6-7-8-9-13-21-27(38)48-29-28(39)34(49-30(31(40)41)35(46,32(42)43)36(29,50-34)33(44)45)22-15-20-26(47-24(3)37)23(2)16-14-19-25-17-11-10-12-18-25/h10-12,14,17-19,23,26,28-30,39,46H,4-9,13,15-16,20-22H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/b19-14+/t23?,26?,28-,29-,30-,34+,35-,36+/m1/s1
InChIKey: WDLYATMIWWDJQY-FYSMYQDTSA-N