Summary

IMPPAT Phytochemical identifier: IMPHY006811

Phytochemical name: Parthenolide

Synonymous chemical names:
parthenolide

External chemical identifiers:
CID:7251185, ChEMBL:CHEMBL388727, ChEBI:7939, ZINC:ZINC000004492886, SureChEMBL:SCHEMBL8220, MolPort-008-268-168

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Chemical structure information

SMILES:
C/C/1=CCC[C@@]2(C)O[C@@H]2[C@@H]2[C@@H](CC1)C(=C)C(=O)O2

InChI:
InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13+,15+/m0/s1

InChIKey:
KTEXNACQROZXEV-PVLRGYAZSA-N

DeepSMILES:
C/C=CCC[C@@]C)O[C@@H]3[C@@H][C@@H]CC%11))C=C)C=O)O5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C1CCC=CCCC1OC12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCCCCC1OC12

Scaffold Graph level:
CC1CC2C3CC3CCCCCCC2C1C

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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: 3.928

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Chemical structure download