Summary

IMPPAT Phytochemical identifier: IMPHY005192

Phytochemical name: Helenalin

Synonymous chemical names:
helenalin

External chemical identifiers:
CID:23205, ChEMBL:CHEMBL338474, ChEBI:5635, ZINC:ZINC000004098120, FDASRS:4GUY9L896T, SureChEMBL:SCHEMBL161593, MolPort-044-561-384

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Chemical structure information

SMILES:
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@]1(C)C(=O)C=C[C@H]1[C@@H](C2)C

InChI:
InChI=1S/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9+,10-,12-,13+,15+/m1/s1

InChIKey:
ZVLOPMNVFLSSAA-XEPQRQSNSA-N

DeepSMILES:
C=CC=O)O[C@H][C@@H]5[C@H]O)[C@]C)C=O)C=C[C@H]5[C@@H]C%10)C

Functional groups:
C=C1CCOC1=O, CO, O=C1C=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CCC3C=CC(=O)C3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CCC3CCC(O)C3CC21

Scaffold Graph level:
CC1CC2CCC3CCC(C)C3CC2C1C

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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: Pseudoguaiane sesquiterpenoids

NP-Likeness score: 3.82

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Chemical structure download