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
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)CInChI:
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/s1InChIKey:
QONYNSMAVSRIRD-UPQAZBFISA-NDeepSMILES:
CC=O)O[C@H]CC=C[C@@H][C@@H][C@@H]7[C@H]C)C=O)O5)))))C=CC5=O)))C))))CFunctional groups:
CC(=O)OC, CC1=CC(=O)C(=C(C)C)C1
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CC2CCC=C3C(=O)C=CC3C2O1Scaffold Graph/Node level:
OC1CC2CCCC3C(O)CCC3C2O1Scaffold Graph level:
CC1CC2CCCC3C(C)CCC3C2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire 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
Chemical structure download