Summary
IMPPAT Phytochemical identifier: IMPHY009227
Phytochemical name: Sesebrinol
Synonymous chemical names:sesebrinol
External chemical identifiers:CID:12772889
Chemical structure information
SMILES:
COc1cc(OCC=C(C)C)c2c(c1CC(C(O)(C)C)O)oc(=O)cc2InChI:
InChI=1S/C20H26O6/c1-12(2)8-9-25-16-11-15(24-5)14(10-17(21)20(3,4)23)19-13(16)6-7-18(22)26-19/h6-8,11,17,21,23H,9-10H2,1-5H3InChIKey:
UNAHBFVKPGDHSP-UHFFFAOYSA-NDeepSMILES:
COcccOCC=CC)C)))))ccc6CCCO)C)C))O))))oc=O)cc6Functional groups:
CC=C(C)C, CO, c=O, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1Scaffold Graph/Node level:
OC1CCC2CCCCC2O1Scaffold Graph level:
CC1CCC2CCCCC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Coumarins and derivatives
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Simple coumarins
NP-Likeness score: 1.784
Chemical structure download
