Summary

IMPPAT Phytochemical identifier: IMPHY003305

Phytochemical name: 2-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal

Synonymous chemical names:
1'-formyl-isobutenyl-(murralongin), murralongin

External chemical identifiers:
CID:179620, ChEMBL:CHEMBL1098016, ZINC:ZINC000005158136, MolPort-005-944-676

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Chemical structure information

SMILES:
O=CC(=C(C)C)c1c(OC)ccc2c1oc(=O)cc2

InChI:
InChI=1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3

InChIKey:
PBAZKMWQUBDDLZ-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC)C))ccOC))cccc6oc=O)cc6

Functional groups:
c=O, cC(C=O)=C(C)C, 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: 1.24

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Chemical structure download