Summary

IMPPAT Phytochemical identifier: IMPHY003384

Phytochemical name: Isoalloalantolactone

Synonymous chemical names:
isoalloalantolactone, isoalloatantolactone

External chemical identifiers:
CID:182421

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Chemical structure information

SMILES:
CC1=CCC[C@]2([C@H]1C[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/h5,11-13H,2,4,6-8H2,1,3H3/t11-,12+,13-,15-/m1/s1

InChIKey:
PQRAHHQIYITFCT-QVHKTLOISA-N

DeepSMILES:
CC=CCC[C@][C@H]6C[C@H][C@@H]C6)OC=O)C5=C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3CCC=CC3CC12

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: 3.596

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Chemical structure download