Summary

IMPPAT Phytochemical identifier: IMPHY001599

Phytochemical name: Murraol

Synonymous chemical names:
murraol

External chemical identifiers:
CID:15593213, ZINC:ZINC000014611131, MolPort-035-705-771

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Chemical structure information

SMILES:
COc1ccc2c(c1/C=C/C(O)(C)C)oc(=O)cc2

InChI:
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-N

DeepSMILES:
COcccccc6/C=C/CO)C)C)))))oc=O)cc6

Functional groups:
CO, c/C=C/C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire 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

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Chemical structure download