Details of the Drug

General Information of Drug (ID: DMA63FQ)

• Drug Name: Obtusifoldienol
• Synonyms: Ebericol; Eburicol; 24-Methylenedihydrolanosterol; Q27138657; SCHEMBL4169147; XJLZCPIILZRCPS-ANMPWZFDSA-N; ZINC5440303; (3beta)-24-methylidenelanost-8-en-3-ol; 24-Methylene-24,25-dihydrolanosterol; 24-Methylenelanost-8-en-3-ol #; 24-Methylenelanost-8-en-3beta-ol; 24-Methylenelanostenol; 24-methylene-24-dihydrolanosterol; 24-methylidenelanost-8-en-3beta-ol; 6890-88-6; CHEBI:70315; Lanost-8-en-3-ol, 24-methylene-, (3.beta.)-; Lanost-8-en-3.beta.-ol, 24-methylene-; W2396
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 440.7
  Logarithm of the Partition Coefficient (xlogp); 9.4
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 1
• Chemical Identifiers:
  Formula: C31H52O
  IUPAC Name: (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
  Canonical SMILES: CC(C)C(=C)CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
  InChI: XJLZCPIILZRCPS-ANMPWZFDSA-N
  InChIKey: 1S/C31H52O/c1-20(2)21(3)10-11-22(4)23-14-18-31(9)25-12-13-26-28(5,6)27(32)16-17-29(26,7)24(25)15-19-30(23,31)8/h20,22-23,26-27,32H,3,10-19H2,1-2,4-9H3/t22-,23-,26+,27+,29-,30-,31+/m1/s1
• Cross-matching ID:
  PubChem CID: 9803310
  ChEBI ID: CHEBI:70315
  CAS Number: 6890-88-6
  INTEDE ID: DR2667

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 monooxygenase 51A (cyp51A) Main DME	DEVSF75	CP51A_ASPFU	Substrate	[1], [2]

References

• [1] The fungal CYP51s: their functions, structures, related drug resistance, and inhibitors. Front Microbiol. 2019 Apr 24;10:691.
• [2] Lung colonization by Aspergillus fumigatus is controlled by ZNF77. Nat Commun. 2018 Sep 20;9(1):3835.