Summary

IMPPAT Phytochemical identifier: IMPHY006053

Phytochemical name: Alantolactone

Synonymous chemical names:
alantolactone, helenin

External chemical identifiers:
CID:72724, ChEMBL:CHEMBL136356, ChEBI:2540, ZINC:ZINC000003881905, FDASRS:M7GSN5Q1M6, SureChEMBL:SCHEMBL155169, MolPort-002-511-342

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Chemical structure information

SMILES:
C[C@H]1CCC[C@]2(C1=C[C@H]1[C@@H](C2)OC(=O)C1=C)C

InChI:
InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3/t9-,11+,13+,15+/m0/s1

InChIKey:
PXOYOCNNSUAQNS-AGNJHWRGSA-N

DeepSMILES:
C[C@H]CCC[C@]C6=C[C@H][C@@H]C6)OC=O)C5=C))))))))C

Functional groups:
C=C1CCOC1=O, CC(C)=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3CCCCC3=CC12

Scaffold Graph/Node level:
CC1C(O)OC2CC3CCCCC3CC21

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2C1C

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 2.986

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Chemical structure download