Details of the Drug

General Information of Drug (ID: DMYRCHV)

• Drug Name: LUFFARIELLOLIDE
• Synonyms: Luffariellolide; 111149-87-2; 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one; AC1NTS09; CHEMBL451037; SCHEMBL10422020; MolPort-044-561-235; NSC622149; AKOS025294086; NSC-622149; SMP2_000178; RT-013604; C19901; J-002531; 4-((3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohex-1-enyl)deca-3,7-dienyl)-5-hydroxyfuran-2(5H)-one; 2(5H)-Furanone, 4-(4,8-dimethyl-10-(2,6,6-trimethyl-1-cyclohexen-1-yl)-3,7-decadienyl)-5-hydroxy-, (E,E)-

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 386.6
  Logarithm of the Partition Coefficient (xlogp); 6
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C25H38O3
  IUPAC Name: 3-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-hydroxy-2H-furan-5-one
  Canonical SMILES: CC1=C(C(CCC1)(C)C)CC/C(=C/CC/C(=C/CCC2=CC(=O)OC2O)/C)/C
  InChI: InChI=1S/C25H38O3/c1-18(11-7-13-21-17-23(26)28-24(21)27)9-6-10-19(2)14-15-22-20(3)12-8-16-25(22,4)5/h10-11,17,24,27H,6-9,12-16H2,1-5H3/b18-11+,19-10+
  InChIKey: JPWPYTMXSXYUPG-QZPYEDBESA-N
• Cross-matching ID:
  PubChem CID: 5387248
  CAS Number: 111149-87-2
  TTD ID: D04TKG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Group IIA phospholipase A2 (GIIA sPLA2)	TTO8QRU	PA2GA_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Group IIA phospholipase A2 (GIIA sPLA2)	DTT	PLA2G2A	6.13E-08	-0.54	-0.33

References

• [1] Phospholipase A2 inhibitors from marine organisms. J Nat Prod. 1992 Dec;55(12):1701-17.