Details of the Drug

General Information of Drug (ID: DMRSATG)

• Drug Name: Abamectin B1A
• Synonyms: AVERMECTIN B1A; abamectin component B1a; Avermectin B(1)a; Abamectine [French]; Abamectinum [Latin]; Abamectina [Spanish]; Caswell No. 063AB; Antibiotic C 076B1a; Abamectin komponente B1a; 5-O-Demethylavermectin A1a; UNII-K54ZMM929K; Avermectin; Avermectin A1a, 5-O-demethyl-; EINECS 265-610-3; Antibiotic C 076A1a, 5-O-demethyl-; K54ZMM929K; CHEBI:29534; Avermectin A(sub 1a), 5-O-demethyl-; DSSTox_CID_3892; DSSTox_RID_77221; DSSTox_GSID_23892; Abamectina; Abamectine; C48H72O14; Abamectin B1a
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight; 873.1
  Logarithm of the Partition Coefficient; Not Available
  Rotatable Bond Count; 8
  Hydrogen Bond Donor Count; 3
  Hydrogen Bond Acceptor Count; 14
• Chemical Identifiers:
  Formula: C48H72O14
  IUPAC Name: (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-2-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
  Canonical SMILES: CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
  InChI: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
  InChIKey: RRZXIRBKKLTSOM-XPNPUAGNSA-N
• Cross-matching ID:
  PubChem CID: 6434889
  ChEBI ID: CHEBI:29534
  CAS Number: 65195-55-3
  VARIDT ID: DR01583

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] Interaction of macrocyclic lactones with P-glycoprotein: structure-affinity relationship. Eur J Pharm Sci. 2007 Jan;30(1):84-94.