Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID011899

Phytochemical name: 1-Peroxyferolide

Synonymous chemical names:
Peroxyferolide, peroxyferolide

External chemical identifiers:
CID:CID_442290, ChEMBL:CHEMBL518136, ChEBI:CHEBI:666, ZINC:ZINC000008234279

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Chemical structure information

SMILES:
OO[C@@H]1CC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H]([C@@H](CC1=C)OC(=O)C)C(=C)C(=O)O2

InChI:
InChI=1S/C17H22O7/c1-8-7-12(21-10(3)18)13-9(2)16(19)22-14(13)15-17(4,23-15)6-5-11(8)24-20/h11-15,20H,1-2,5-7H2,3-4H3/t11-,12-,13-,14+,15-,17-/m1/s1

InChIKey:
IHYLMNWQQGXGJT-TYVJZBCKSA-N

DeepSMILES:
OO[C@@H]CC[C@@]C)O[C@@H]3[C@@H][C@@H][C@@H]CC%11=C)))OC=O)C))))C=C)C=O)O5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC2OC2C2OC(=O)C(=C)C2CC1

Scaffold Graph/Node level:
CC1CCCC2OC2C2OC(O)C(C)C2CC1

Scaffold Graph level:
CC1CCCC2CC2C2CC(C)C(C)C2CC1

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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: Germacrane sesquiterpenoids

NP-Likeness score: 3.99

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Chemical structure download