Details of the Drug

General Information of Drug (ID: DM5O3HC)

• Drug Name: Bouvardin
• Synonyms: Bouvardin; MLS002703036; NSC259968; NSC 259968; NSC-259968; AC1L8NRS; Neuro_000123; SCHEMBL8739404; SMR001566844; From fraction F049 of Bouvardia ternifolia; Cyclic(D-alanyl-L-alanyl-N, cyclic(54.fwdarw.63)-ether, (S)-; 17,24-dihydroxy-10-(4-methoxybenzyl)-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2~18,21~.1~23,27~]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight; 772.8
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 3
  Hydrogen Bond Donor Count; 5
  Hydrogen Bond Acceptor Count; 10
• Chemical Identifiers:
  Formula: C40H48N6O10
  IUPAC Name: 17,24-dihydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone
  Canonical SMILES: CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C
  InChI: InChI=1S/C40H48N6O10/c1-21-35(49)42-22(2)38(52)44(4)29(18-24-8-13-27(55-7)14-9-24)37(51)43-23(3)39(53)46(6)33-34(48)26-11-15-28(16-12-26)56-32-20-25(10-17-31(32)47)19-30(36(50)41-21)45(5)40(33)54/h8-17,20-23,29-30,33-34,47-48H,18-19H2,1-7H3,(H,41,50)(H,42,49)(H,43,51)
  InChIKey: TWOWSRSKGJSZHZ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 429598
  CAS Number: 64755-14-2
  VARIDT ID: DR01644

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] Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors. Bioorg Med Chem. 2012 Sep 15;20(18):5388-95.