Summary

IMPPAT Phytochemical identifier: IMPHY000880

Phytochemical name: Alloalantolactone

Synonymous chemical names:
alloalantolactone

External chemical identifiers:
CID:474518, ChEMBL:CHEMBL2332655

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Chemical structure information

SMILES:
CC1=C2C[C@H]3[C@@H](C[C@]2(CCC1)C)OC(=O)C3=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/h11,13H,2,4-8H2,1,3H3/t11-,13-,15-/m1/s1

InChIKey:
OTDVFDVEFZSECW-UXIGCNINSA-N

DeepSMILES:
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

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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: 3.078

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Chemical structure download