Insect-eP450DB

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Pyrethrins


PubChem CID 71310221
Molecular Formula C43H56O8
Structure Compound Image
Synonyms
Pyrethrins
8003-34-7
PYRETHRUM
Pyrethrins (technical)
Pyrethrum Extract (Technical Grade)
[(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
1217499-99-4
MOEPdceREmmoedccmix
MOEPdceREmmoedcc mix
MFCD00078611
Pyrethrum extract;?50% (sum of pyrethrines)
Pyrethrins (technical) 10 microg/mL in Acetonitrile
Q-201642

Computed Descriptors


IUPAC Name [(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;[2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILES CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2C(C2(C)C)C=C(C)C)C/C=C/C=C.CC1=C(C(=O)CC1OC(=O)[C@@H]2C(C2(C)C)/C=C(\C)/C(=O)OC)C/C=C/C=C
Canonical SMILES CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=CC=C.CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C(=O)OC)CC=CC=C
InChI InChI=1S/C22H28O5.C21H28O3/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6;1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3;7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+;9-8+/t16?,18?,19-;16?,18-,19-/m00/s1
InChIKey VXSIXFKKSNGRRO-YWUDCVDHSA-N

Computed Properties

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Molecular Weight 700.9 g/mol
XLogP3
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 8
Rotatable Bond Count 16
Exact Mass 700.398
Monoisotopic Mass 700.398
Topological Polar Surface Area 113
Heavy Atom Count 51
Formal Charge 0
Complexity 1390
Isotope Atom Count 0
Defined Atom Stereocenter Count 3
Undefined Atom Stereocenter Count 3
Defined Bond Stereocenter Count 3
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 2

Annotation

  • D010575 - Pesticides
  • D007306 - Insecticides
  • D011722 - Pyrethrins|D016573 - Agrochemicals|P - Antiparasitic products, insecticides and repellents
  • P03 - Ectoparasiticides, incl. scabicides, insecticides and repellents
  • P03A - Ectoparasiticides, incl. scabicides
  • P03AC - Pyrethrines, incl. synthetic compounds

    • 1 pairs of Verified P450 and Pyrethrins


    Insect Gene Symbol Validation Reference
    Tribolium castaneum CYP4BR3 R