Summary

IMPPAT Phytochemical identifier: IMPHY000548

Phytochemical name: Dihydroisoparthenin

Synonymous chemical names:
dihydroisoparthenin

Chemical structure information

SMILES:
O=C1O[C@@H]2C(=C1C)CC[C@@H]([C@]1([C@@]2(C)C(=O)CC1)O)C

InChI:
InChI=1S/C15H20O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8,12,18H,4-7H2,1-3H3/t8-,12+,14-,15+/m0/s1

InChIKey:
AEVZZALQJYKVBB-VLBDWWMKSA-N

DeepSMILES:
O=CO[C@@H]C=C5C))CC[C@@H][C@][C@@]7C)C=O)CC5))))O))C

Functional groups:
CC(C)=O, CC1=C(C)C(=O)OC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCCC3CCC(=O)C3C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3CCC(O)C3C2O1

Scaffold Graph level:
CC1CC2CCCC3CCC(C)C3C2C1

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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: Guaiane sesquiterpenoids

NP-Likeness score: 2.836

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Chemical structure download