Insect-eP450DB

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

Spinetoram


PubChem CID 53297414
Molecular Formula C42H69NO10
Structure Compound Image
Synonyms
Spinetoram
935545-74-7
(2R,5R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
SPINETORAM STANDARD
CHEBI:82041
C18894
Q27155704
Pesticide7_Spinetoram_C42H69NO10_1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-3-O-ethyl-2,4-di-O-methyl-alpha-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (3aR,5aR,9S,13S,14R,16aS,16bR)-

Computed Descriptors


IUPAC Name (2R,5R,9R,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-7-[(2R,3R,4R,5S,6S)-4-ethoxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-19-ethyl-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docos-11-ene-13,21-dione
SMILES CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@@H]3[C@H](C2CC(=O)O1)CC[C@H]4[C@H]3CC(C4)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OCC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
Canonical SMILES CCC1CCCC(C(C(=O)C2=CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5C(C(C(C(O5)C)OC)OCC)OC)C)OC6CCC(C(O6)C)N(C)C
InChI InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28?,29-,30-,31-,32?,34+,35+,37+,39+,40-,41-,42+/m1/s1
InChIKey GOENIMGKWNZVDA-OAMCMWGQSA-N

Computed Properties

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Molecular Weight 748 g/mol
XLogP3 5.9
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 11
Rotatable Bond Count 10
Exact Mass 747.492
Monoisotopic Mass 747.492
Topological Polar Surface Area 111
Heavy Atom Count 53
Formal Charge 0
Complexity 1260
Isotope Atom Count 0
Defined Atom Stereocenter Count 15
Undefined Atom Stereocenter Count 2
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1

Annotation

  • D010575 - Pesticides
  • D007306 - Insecticides|D016573 - Agrochemicals

    • 5 pairs of Verified P450 and Spinetoram


    Insect Gene Symbol Validation Reference
    Spodoptera frugiperda CYP340AA4 R
    Spodoptera frugiperda CYP340AD3 R
    Spodoptera frugiperda CYP340AX8V2 R
    Spodoptera frugiperda CYP340L16 R
    Spodoptera frugiperda CYP4G74 R