emamectin

Identification (Source:EPA,EU)

ID 1446
Name emamectin
CAS 119791-41-2, formerly 123997-28-4 and 137335-79-6
IUPAC
Inchi InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1
CIPAC
EPA Code
Formula C49H75NO13 (emamectin B1a) + C48H73NO13 (emamectin B1b)
SMILES O1C([H])([H])\C(=C([H])/C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(\C(\C([H])([H])[H])=C([H])\C([H])([H])[C@]([H])(C([H])([H])[C@@]2([H])C([H])([H])[C@@]34C([H])=C([H])[C@]([H])(C([H])([H])[H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])O3)O4)O[C@@]5([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])([C@]([H])(C([H])([H])[H])O5)O[C@@]6([H])C([H])([H])[C@@]([H])([C@]([H])([C@]([H])(C([H])([H])[H])O6)O[H])OC([H])([H])[H])\[C@@]([C@]([H])(C(=O)O2)C([H])=C(C([H])([H])[H])[C@@]7([H])O[H])([C@]17[H])O[H].O8C([H])([H])\C(=C([H])/C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@@]([H])(\C(\C([H])([H])[H])=C([H])\C([H])([H])[C@]([H])(C([H])([H])[C@@]9([H])C([H])([H])[C@@]%10%11C([H])=C([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])O%10)O%11)O[C@@]%12([H])C([H])([H])[C@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])([C@]([H])(C([H])([H])[H])O%12)O[C@@]%13([H])C([H])([H])[C@@]([H])([C@]([H])([C@]([H])(C([H])([H])[H])O%13)O[H])OC([H])([H])[H])\[C@@]([C@]([H])(C(=O)O9)C([H])=C(C([H])([H])[H])[C@@]%14([H])O[H])([C@]8%14[H])O[H]
Status PENDING

Classification

Mode of Action
Pesticide Type
Chemical Group
Classification avermectin insecticides

Properties (Source:PubChem)

Molecular Weight 1728.18153
Physical State
AlogP 10.94
H-Bond Donor 6
H-Bond Acceptor 26
Surface Area 1681.71
Polar Surface Area 321.66

Structure



ChemMapper Search Option (Docunmentation of ChemMapper)

3D similarity method

2D similarity method

Compound Database



Bioactivity Database

KEGG (5,928)

PDB (7,072)


Similarity Threshold

Related targets

Target Name RScore (About this table)
GABA receptor (protein family or complex) 85(1,1,1,5) Details
glutathione S transferase 82(1,1,1,2) Details
cytochrome P450 monooxygenase 35(0,1,1,5) Details
cytochrome P450 (protein family or complex) 33(0,1,1,3) Details
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Node List

ID Name Type

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