Summary
IMPPAT Phytochemical identifier: IMPPAT3_PHYID007109
Phytochemical name: Murraol
Synonymous chemical names:Murraol, murraol
External chemical identifiers:CID:CID_15593213, ZINC:ZINC000014611131, MolPort-035-705-771
Chemical structure information
SMILES:
COc1ccc2c(c1/C=C/C(O)(C)C)oc(=O)cc2InChI:
InChI=1S/C15H16O4/c1-15(2,17)9-8-11-12(18-3)6-4-10-5-7-13(16)19-14(10)11/h4-9,17H,1-3H3/b9-8+InChIKey:
MDKAWXCQYALXRL-CMDGGOBGSA-NDeepSMILES:
COcccccc6/C=C/CO)C)C)))))oc=O)cc6Functional groups:
cOC, c/C=C/C, CO, coc, c=O
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: 1.666
Chemical structure download
