Summary
IMPPAT Phytochemical identifier: IMPHY010898
Phytochemical name: Stipulin
Synonymous chemical names:stipulin
External chemical identifiers:CID:10069091, ChEMBL:CHEMBL1169874, SureChEMBL:SCHEMBL633709
Chemical structure information
SMILES:
CC(=CCc1cc(/C=C/C(=O)c2cc(CC=C(C)C)c(cc2O)O)ccc1O)CInChI:
InChI=1S/C25H28O4/c1-16(2)5-9-19-13-18(7-11-22(19)26)8-12-23(27)21-14-20(10-6-17(3)4)24(28)15-25(21)29/h5-8,11-15,26,28-29H,9-10H2,1-4H3/b12-8+InChIKey:
UENVXGIVHQSJHZ-XYOKQWHBSA-NDeepSMILES:
CC=CCccc/C=C/C=O)cccCC=CC)C))))ccc6O)))O))))))))ccc6O)))))))))CFunctional groups:
CC=C(C)C, c/C=C/C(c)=O, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Linear 1,3-diarylpropanoids
ClassyFire Subclass: Chalcones and dihydrochalcones
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Chalcones
NP-Likeness score: 1.144
Chemical structure download