Summary
IMPPAT Phytochemical identifier: IMPHY000394
Phytochemical name: Norbraylin
Synonymous chemical names:norbraylin
External chemical identifiers:CID:10105863, ChEMBL:CHEMBL3235995, ZINC:ZINC000013379109, MolPort-035-705-760
Chemical structure information
SMILES:
CC1(C)C=Cc2c(O1)c(O)cc1c2oc(=O)cc1InChI:
InChI=1S/C14H12O4/c1-14(2)6-5-9-12-8(3-4-11(16)17-12)7-10(15)13(9)18-14/h3-7,15H,1-2H3InChIKey:
OYPWMLRFDXSKJG-UHFFFAOYSA-NDeepSMILES:
CCC)C=CccO6)cO)ccc6oc=O)cc6Functional groups:
c=O, cC=CC, cO, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)C=CCO3Scaffold Graph/Node level:
OC1CCC2CCC3OCCCC3C2O1Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Coumarins and derivatives
ClassyFire Subclass: Pyranocoumarins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Pyranocoumarins, Simple coumarins
NP-Likeness score: 2.563
Chemical structure download
