Details of the Drug

General Information of Drug (ID: DMA971L)

• Drug Name: Reveromycin A
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 4:
  Molecular Weight (mw); 660.8
  Logarithm of the Partition Coefficient (xlogp); 5.9
  Rotatable Bond Count (rotbonds); 18
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 11
• Chemical Identifiers:
  Formula: C36H52O11
  IUPAC Name: (2E,4S,5S,6E,8E)-10-[(2S,3R,6S,8R,9S)-3-butyl-2-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dienyl]-3-(3-carboxypropanoyloxy)-9-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid
  Canonical SMILES: CCCC[C@]1(CC[C@]2(CC[C@@H]([C@H](O2)C/C=C(\\C)/C=C/[C@@H]([C@@H](C)/C=C/C(=O)O)O)C)O[C@H]1/C=C/C(=C/C(=O)O)/C)OC(=O)CCC(=O)O
  InChI: InChI=1S/C36H52O11/c1-6-7-19-35(47-34(44)17-16-32(40)41)21-22-36(46-30(35)14-10-25(3)23-33(42)43)20-18-27(5)29(45-36)13-9-24(2)8-12-28(37)26(4)11-15-31(38)39/h8-12,14-15,23,26-30,37H,6-7,13,16-22H2,1-5H3,(H,38,39)(H,40,41)(H,42,43)/b12-8+,14-10+,15-11+,24-9+,25-23+/t26-,27-,28-,29+,30-,35+,36-/m0/s1
  InChIKey: ZESGNAJSBDILTB-OXVOKJAASA-N
• Cross-matching ID:
  PubChem CID: 9939559
  TTD ID: D0N1BC

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bacterial Isoleucyl-tRNA synthetase (Bact ileS)	TT6KYJ5	SYI_ECOLI	Inhibitor	[1]
Isoleucyl-tRNA synthetase (IARS)	TTYD3AN	SYIC_HUMAN	Inhibitor	[2]

References

• [1] Chemical modification of reveromycin A and its biological activities. Bioorg Med Chem Lett. 2002 Dec 2;12(23):3363-6.
• [2] Synthesis and biological activities of reveromycin A and spirofungin A derivatives. Bioorg Med Chem Lett. 2008 Jul 1;18(13):3756-60.