Summary

IMPPAT Phytochemical identifier: IMPHY005606

Phytochemical name: Pyrethrosin

Synonymous chemical names:
pyrethrosin

External chemical identifiers:
CID:5281496, ChEMBL:CHEMBL517337, ChEBI:8661, ZINC:ZINC000004098172, FDASRS:Z13OX0769A, SureChEMBL:SCHEMBL5188143

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1/C=C(C)/CC[C@@H]2[C@](C[C@H]3[C@H]1C(=C)C(=O)O3)(C)O2

InChI:
InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7+/t12-,13+,14-,15+,17-/m1/s1

InChIKey:
JJMLQAVFDJXJAL-AWZCNKNJSA-N

DeepSMILES:
CC=O)O[C@@H]/C=CC)/CC[C@@H][C@]C[C@H][C@H]%10C=C)C=O)O5))))))C)O3

Functional groups:
C/C(C)=C/C, C=C1CCOC1=O, CC(=O)OC, C[C@H]1O[C@@]1(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3OC3CCC=CCC12

Scaffold Graph/Node level:
CC1C(O)OC2CC3OC3CCCCCC21

Scaffold Graph level:
CC1CC2CC3CC3CCCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 3.66

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Chemical structure download