Details of the Drug

General Information of Drug (ID: DMG3WTE)

• Drug Name: Dimethylnordihydroguarierate acid
• Synonyms: dimethylnordihydroguarierate acid; CHEMBL103600; AC1L9VQY; CTK7A7114; ZINC13780579; BDBM50065997; meso-1,4-Bis-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutane; 5,5'-[(2R,3S)-2,3-Dimethyl-1,4-butanediyl]bis(2-methoxyphenol); 5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol; 5-[(2r,3s)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol; 5-[4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethyl-(2R,3S)-butyl]-2-methoxyphenol

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 330.4
  Logarithm of the Partition Coefficient (xlogp); 5
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C20H26O4
  IUPAC Name: 5-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
  Canonical SMILES: C[C@H](CC1=CC(=C(C=C1)OC)O)[C@@H](C)CC2=CC(=C(C=C2)OC)O
  InChI: InChI=1S/C20H26O4/c1-13(9-15-5-7-19(23-3)17(21)11-15)14(2)10-16-6-8-20(24-4)18(22)12-16/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14+
  InChIKey: FHAGEYRSWPQEQJ-OKILXGFUSA-N
• Cross-matching ID:
  PubChem CID: 476857
  TTD ID: D0I6ZS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 12-lipoxygenase (12-LOX)	TT12ABZ	LOX12_HUMAN	Inhibitor	[1]
Arachidonate 15-lipoxygenase (15-LOX)	TTN9T81	LOX15_HUMAN	Inhibitor	[1]

References

• [1] Exploring sponge-derived terpenoids for their potency and selectivity against 12-human, 15-human, and 15-soybean lipoxygenases. J Nat Prod. 2003 Feb;66(2):230-5.