Summary

IMPPAT Phytochemical identifier: IMPHY007773

Phytochemical name: Chloranthalactone E

Synonymous chemical names:
chloranthalactone e

External chemical identifiers:
CID:131676069, ChEMBL:CHEMBL3952211

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Chemical structure information

SMILES:
C=C1[C@H]2C[C@H]2[C@]2([C@H]1CC1=C(C)C(=O)O[C@]1([C@H]2O)O)C

InChI:
InChI=1S/C15H18O4/c1-6-8-4-11(8)14(3)9(6)5-10-7(2)12(16)19-15(10,18)13(14)17/h8-9,11,13,17-18H,1,4-5H2,2-3H3/t8-,9+,11-,13+,14-,15-/m1/s1

InChIKey:
LJLXBYGPGVKTBK-NRLMIDHWSA-N

DeepSMILES:
C=C[C@H]C[C@H]3[C@][C@H]6CC=CC)C=O)O[C@]5[C@H]9O))O))))))))C

Functional groups:
C=C(C)C, CC1=C(C)[C@@](C)(O)OC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C2CC3=CC(=O)OC3CC2C2CC12

Scaffold Graph/Node level:
CC1C2CC3CC(O)OC3CC2C2CC12

Scaffold Graph level:
CC1CC2CC3C(C)C4CC4C3CC2C1

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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: Cycloeudesmane sesquiterpenoids

NP-Likeness score: 3.528

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Chemical structure download