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
Structure
3D MOL 2D MOL
#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
CHEMBL1630577
CAS Number
65195-55-3
VARIDT ID
DR01583
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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