Summary

IMPPAT Phytochemical identifier: IMPHY005752

Phytochemical name: Dihydro-beta-cyclopyrethrosin

Synonymous chemical names:
dihydro-beta-cyclopyrethrosin

External chemical identifiers:
CID:21592279, ChEMBL:CHEMBL463059, ZINC:ZINC000040866382

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Chemical structure information

SMILES:
CC(=O)O[C@H]1[C@H]2[C@@H](OC(=O)[C@@H]2C)C[C@@]2([C@@H]1C(=C)CC[C@H]2O)C

InChI:
InChI=1S/C17H24O5/c1-8-5-6-12(19)17(4)7-11-13(9(2)16(20)22-11)15(14(8)17)21-10(3)18/h9,11-15,19H,1,5-7H2,2-4H3/t9-,11+,12-,13-,14-,15+,17+/m1/s1

InChIKey:
QBVSABVMVPCSEJ-JWKUIGNISA-N

DeepSMILES:
CC=O)O[C@H][C@H][C@@H]OC=O)[C@@H]5C))))C[C@@][C@@H]6C=C)CC[C@H]6O))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2CC3OC(=O)CC3CC12

Scaffold Graph/Node level:
CC1CCCC2CC3OC(O)CC3CC12

Scaffold Graph level:
CC1CC2CC3CCCC(C)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.48

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Chemical structure download