Summary

IMPPAT Phytochemical identifier: IMPHY012444

Phytochemical name: Murraxocin

Synonymous chemical names:
7-methoxy-8(1'-ethoxy-2'-hydroxy-3'-methyl-3;-butenyl)coumarin, murraxocin

External chemical identifiers:
CID:188750, ChEMBL:CHEMBL3426682, MolPort-019-991-222

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Chemical structure information

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

InChI:
InChI=1S/C17H20O5/c1-5-21-17(15(19)10(2)3)14-12(20-4)8-6-11-7-9-13(18)22-16(11)14/h6-9,15,17,19H,2,5H2,1,3-4H3

InChIKey:
GDLSTIJVZWVVPB-UHFFFAOYSA-N

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

Functional groups:
C=C(C)C, CO, COC, 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: 1.56

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Chemical structure download