Insect-eP450DB

For technical assistance, please contact:



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

Abamectin


PubChem CID 6435890
Molecular Formula C95H142O28
Structure Compound Image
Synonyms
Avomec
Agri-Mek
Agrimek
Vertimec
Affirm
Zephyr
Avid
Avermectin B(sub 1)
AVID EC
Abamectin [ANSI:ISO]
MK 936
HSDB 6941
MK 0936
Abamectin [USAN:INN]
SCHEMBL899590
SCHEMBL22982036
UNII-5U8924T11H
IBSREHMXUMOFBB-MVGRHBATSA-N
5U8924T11H
NSC 758202
1ST25000
F84829

Computed Descriptors


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-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;(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)-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'-tetramethyl-2-propan-2-ylspiro[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 CCC(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)O)OC)OC)\C)C.C[C@H]1/C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C)O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)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)O)OC)OC)C)C.CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O
InChI InChI=1S/C48H72O14.C47H70O14/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;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3;11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1
InChIKey IBSREHMXUMOFBB-MVGRHBATSA-N

Computed Properties

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Molecular Weight 1732.1 g/mol
XLogP3
Hydrogen Bond Donor Count 6
Hydrogen Bond Acceptor Count 28
Rotatable Bond Count 15
Exact Mass 1731.97
Monoisotopic Mass 1730.97
Topological Polar Surface Area 340
Heavy Atom Count 123
Formal Charge 0
Complexity 3430
Isotope Atom Count 0
Defined Atom Stereocenter Count 38
Undefined Atom Stereocenter Count 1
Defined Bond Stereocenter Count 6
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 2

Annotation

  • C254 - Anti-Infective Agent
  • C276 - Antiparasitic Agent
  • C250 - Antihelminthic Agent|D000890 - Anti-Infective Agents
  • D000977 - Antiparasitic Agents
  • D000871 - Anthelmintics|D010575 - Pesticides
  • D007306 - Insecticides|D016573 - Agrochemicals

    • 9 pairs of Verified P450 and Abamectin


    Insect Gene Symbol Validation Reference
    Apis cerana CYP6K1 R
    Bemisia tabaci CYP6CM1 R
    Liriomyza trifolii CYP4G1 R,E
    Plutella xylostella CYP340W1 R
    Spodoptera exigua CYP9A186 D
    Spodoptera exigua CYP9A40 C,X
    Spodoptera frugiperda CYP9A26 X
    Spodoptera frugiperda CYP9A27 X
    Spodoptera frugiperda CYP9A32 C,X