Details of the Drug

General Information of Drug (ID: DMKF2H0)

• Drug Name: Nonactin
• Synonyms: nonactin; Werramycin-A; Antibiotic from Actinomycete; Upjohn 170t (high melting); UPJOHN 170T, high melting; UNII-TTP24WX8P7; 5342 PFW 19; TA-25-M-I; EINECS 229-911-3; A 4426; NSC 56409; E-79-C; NSC 52141; N-329-A; BRN 0076434; TTP24WX8P7; CHEBI:7614; GNF-PF-1094; 3584-A; NSC52141; 4,13,22,31,37,38,39,40-Octaoxapentacyclo(32.2.1.1(sup 7,10).1(sup 16,19).1(sup 25,28))tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl-, (1R-(1R*,2R*,5R*,7R*,10S*,11S*,14S*,16S*,19R*,20R*,23R*,25R*,28S*,29S*,32S*,34S*))-
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 736.9
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 0
  Hydrogen Bond Donor Count; 0
  Hydrogen Bond Acceptor Count; 12
• Chemical Identifiers:
  Formula: C40H64O12
  IUPAC Name: (1R,2R,5R,7R,10S,11S,14S,16S,19R,20R,23R,25R,28S,29S,32S,34S)-2,5,11,14,20,23,29,32-octamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
  Canonical SMILES: CC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)C)C)C)C)C)C
  InChI: InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36-
  InChIKey: RMIXHJPMNBXMBU-QIIXEHPYSA-N
• Cross-matching ID:
  PubChem CID: 72519
  ChEBI ID: CHEMBL7614
  CAS Number: 6833-84-7
  VARIDT ID: DR01558
• Drug ADMET Endpoint Profile (DAE)NEW: Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[1]

References

• [1] Potential role of drug transporters in the pathogenesis of medically intractable epilepsy. Epilepsia. 2005 Feb;46(2):224-35.