Summary

IMPPAT Phytochemical identifier: IMPHY007001

Phytochemical name: 2-Oxoalantolactone

Synonymous chemical names:
2-oxo-alantolactone, 2-oxoalantolactone

External chemical identifiers:
CID:73356469, ChEMBL:CHEMBL2380793, ZINC:ZINC000096269582

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Chemical structure information

SMILES:
O=C1C[C@H](C)C2=C[C@H]3[C@@H](C[C@]2(C1)C)OC(=O)C3=C

InChI:
InChI=1S/C15H18O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h5,8,11,13H,2,4,6-7H2,1,3H3/t8-,11+,13+,15+/m0/s1

InChIKey:
DSTJGYCTYZXZNH-DGFVYPATSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3CC(=O)CCC3=CC12

Scaffold Graph/Node level:
CC1C(O)OC2CC3CC(O)CCC3CC21

Scaffold Graph level:
CC1CCC2CC3C(CC(C)C3C)CC2C1

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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: 2.901

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Chemical structure download