Summary

IMPPAT Phytochemical identifier: IMPHY010612

Phytochemical name: Verlotorin

Synonymous chemical names:
peroxycostunolide, verlotorin

External chemical identifiers:
CID:13895607, ChEBI:55361, ZINC:ZINC000064633485

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Chemical structure information

SMILES:
OO[C@@H]1CC/C(=C/[C@@H]2[C@@H](CCC1=C)C(=C)C(=O)O2)/C

InChI:
InChI=1S/C15H20O4/c1-9-4-7-13(19-17)10(2)5-6-12-11(3)15(16)18-14(12)8-9/h8,12-14,17H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1

InChIKey:
IXRHWRRLTANMPL-CVZWCJCVSA-N

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

Functional groups:
C/C(C)=C/C, C=C(C)C, C=C1CCOC1=O, COO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC=CC2OC(=O)C(=C)C2CC1

Scaffold Graph/Node level:
CC1CCCCCC2OC(O)C(C)C2CC1

Scaffold Graph level:
CC1CCCCCC2CC(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: 3.656

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Chemical structure download