Insect-eP450DB

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

Avermectin


PubChem CID 6858006
Molecular Formula C48H72O14
Structure Compound Image
Synonyms
Avermectin
MLS006011596
CHEMBL80025
SCHEMBL13417423
RRZXIRBKKLTSOM-VDYLCOMISA-N
NP500
BBL030940
LMPK04000024
s4999
STK801959
AKOS005622621
CCG-270547
SMR004703369
(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

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
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
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-VDYLCOMISA-N

Computed Properties

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Molecular Weight 873.1 g/mol
XLogP3 3.8
Hydrogen Bond Donor Count 3
Hydrogen Bond Acceptor Count 14
Rotatable Bond Count 8
Exact Mass 872.492
Monoisotopic Mass 872.492
Topological Polar Surface Area 170
Heavy Atom Count 62
Formal Charge 0
Complexity 1730
Isotope Atom Count 0
Defined Atom Stereocenter Count 19
Undefined Atom Stereocenter Count 1
Defined Bond Stereocenter Count 3
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1

Annotation

  • D000890 - Anti-Infective Agents
  • D000977 - Antiparasitic Agents
  • D000871 - Anthelmintics|D000890 - Anti-Infective Agents
  • D000977 - Antiparasitic Agents
  • D000981 - Antiprotozoal Agents|D010575 - Pesticides
  • D007306 - Insecticides|D016573 - Agrochemicals|D018377 - Neurotransmitter Agents
  • D018683 - Excitatory Amino Acid Agents
  • D018690 - Excitatory Amino Acid Agonists

    • 1 pairs of Verified P450 and Avermectin


    Insect Gene Symbol Validation Reference
    Spodoptera exigua CYP9A186 C