Summary

IMPPAT Phytochemical identifier: IMPHY000452

Phytochemical name: Isoinunal

Synonymous chemical names:
isoinunal

Chemical structure information

SMILES:
O=CC1=C2C[C@H]3[C@@H](C[C@]2(CCC1)C)OC(=O)C3=C

InChI:
InChI=1S/C15H18O3/c1-9-11-6-12-10(8-16)4-3-5-15(12,2)7-13(11)18-14(9)17/h8,11,13H,1,3-7H2,2H3/t11-,13-,15-/m1/s1

InChIKey:
VYLLFUOJMGLWSN-UXIGCNINSA-N

DeepSMILES:
O=CC=CC[C@H][C@@H]C[C@]6CCC%10)))C)))OC=O)C5=C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3CCCC=C3CC12

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: 3.106

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Chemical structure download