Summary

IMPPAT Phytochemical identifier: IMPHY003086

Phytochemical name: Unii-N0027B7esk

Synonymous chemical names:
11alpha,13-dihydro,ac -(5alpha,6alpha,8alpha)-8-hydroxy-2-oxo-1(10),3,11(+, matricarin

External chemical identifiers:
CID:3083923, ChEMBL:CHEMBL2087220, ChEBI:174918, ZINC:ZINC000006018862, FDASRS:N0027B7ESK

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Chemical structure information

SMILES:
CC(=O)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/C17H20O5/c1-7-5-11(19)13-8(2)6-12(21-10(4)18)15-9(3)17(20)22-16(15)14(7)13/h5,9,12,14-16H,6H2,1-4H3/t9-,12-,14-,15+,16+/m0/s1

InChIKey:
QONYNSMAVSRIRD-UPQAZBFISA-N

DeepSMILES:
CC=O)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

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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: 2.86

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Chemical structure download