Summary

IMPPAT Phytochemical identifier: IMPHY013514

Phytochemical name: Pyrethrum

Synonymous chemical names:
pyrethrins

External chemical identifiers:
CID:71310221, MolPort-039-140-568

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Chemical structure information

SMILES:
C=C/C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1C(C1(C)C)C=C(C)C.C=C/C=C/CC1=C(C)C(CC1=O)OC(=O)[C@@H]1C(C1(C)C)/C=C(/C(=O)OC)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

DeepSMILES:
C=C/C=C/CC=CC)[C@H]CC5=O)))OC=O)[C@@H]CC3C)C))C=CC)C.C=C/C=C/CC=CC)CCC5=O)))OC=O)[C@@H]CC3C)C))/C=C/C=O)OC)))C

Functional groups:
C/C=C(C)C(=O)OC, C=C/C=C/C, CC1=C(C)C(=O)CC1, CC=C(C)C, COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Tetracyclic diterpenoids

NP-Likeness score: 1.314

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Chemical structure download