Insect-eP450DB

For technical assistance, please contact:



Ziqi Cheng, chengziqi1004@163.com
Yang Mei, yang_mei1012@163.com

Emamectin benzoate


PubChem CID 11650986
Molecular Formula C56H81NO15
Structure Compound Image
Synonyms
Emamectin benzoate
155569-91-8
137512-74-4
Emamectin
MK-244
SCHEMBL4291571
CHEMBL1883852
GCKZANITAMOIAR-XWVCPFKXSA-N
AKOS025311598
1ST25001
AS-72351
S4423
F21369
(4/'/'R)-4/'/'-DEOXY-4/'/'-(METHYLAMINO)AVERMECTIN B1 BENZOATE

Computed Descriptors


IUPAC Name benzoic acid;(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)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-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
SMILES CC[C@H](C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)NC)OC)OC)\C)C.C1=CC=C(C=C1)C(=O)O
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)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O
InChI InChI=1S/C49H75NO13.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3;1-5H,(H,8,9)/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
InChIKey GCKZANITAMOIAR-XWVCPFKXSA-N

Computed Properties

Show more
Molecular Weight 1008.2 g/mol
XLogP3
Hydrogen Bond Donor Count 4
Hydrogen Bond Acceptor Count 16
Rotatable Bond Count 10
Exact Mass 1007.56
Monoisotopic Mass 1007.56
Topological Polar Surface Area 199
Heavy Atom Count 72
Formal Charge 0
Complexity 1850
Isotope Atom Count 0
Defined Atom Stereocenter Count 20
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 3
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 2

Annotation

  • D000890 - Anti-Infective Agents
  • D000977 - Antiparasitic Agents|D010575 - Pesticides
  • D007306 - Insecticides|D016573 - Agrochemicals

    • 13 pairs of Verified P450 and Emamectin benzoate


    Insect Gene Symbol Validation Reference
    Conogethes punctiferalis CYP6AB51 R
    Conogethes punctiferalis CYP6CV1 R
    Lymantria dispar CYP321A7 R
    Lymantria dispar CYP4S4V1 R
    Lymantria dispar CYP6B7V1 R
    Spodoptera exigua CYP9A186 C
    Spodoptera exigua CYP9A186 D
    Spodoptera frugiperda CYP321A9 R
    Spodoptera frugiperda CYP340AD3 R
    Spodoptera frugiperda CYP340L16 R
    Spodoptera frugiperda CYP341B15V2 R
    Spodoptera frugiperda CYP4G74 R
    Spodoptera frugiperda CYP9A75 R