Summary

IMPPAT Phytochemical identifier: IMPHY002602

Phytochemical name: Neoalantolactone

Synonymous chemical names:
neoalantolactone

Chemical structure information

SMILES:
C[C@H]1CCC[C@]2(C1=CC1=C(C)C(=O)O[C@@H]1C2)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/h7,9,13H,4-6,8H2,1-3H3/t9-,13+,15+/m0/s1

InChIKey:
CGVHAHMLYINLQL-JBCWJZNQSA-N

DeepSMILES:
C[C@H]CCC[C@]C6=CC=CC)C=O)O[C@@H]5C9))))))))C

Functional groups:
CC1=C(C=C(C)C)COC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=C3CCCCC3CC2O1

Scaffold Graph/Node level:
OC1CC2CC3CCCCC3CC2O1

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2C1

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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: 2.693

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Chemical structure download