Summary

IMPPAT Phytochemical identifier: IMPHY010915

Phytochemical name: Austricin

Synonymous chemical names:
austricin, deacetyl matricarin, grossmisin

External chemical identifiers:
CID:6713966, ChEMBL:CHEMBL1623213, ChEBI:93124, ZINC:ZINC000003881649, SureChEMBL:SCHEMBL4735162

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Chemical structure information

SMILES:
O[C@H]1CC(=C2[C@@H]([C@@H]3[C@@H]1[C@H](C)C(=O)O3)C(=CC2=O)C)C

InChI:
InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12-,13+,14+/m0/s1

InChIKey:
YMUOZXZDDBRJEP-XUNJKSNWSA-N

DeepSMILES:
O[C@H]CC=C[C@@H][C@@H][C@@H]7[C@H]C)C=O)O5)))))C=CC5=O)))C))))C

Functional groups:
CC(=O)OC, CC1=CC(=O)C(=C(C)C)C1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=C3C(=O)C=CC3C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3C(O)CCC3C2O1

Scaffold Graph level:
CC1CC2CCCC3C(C)CCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.026

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Chemical structure download