Summary

IMPPAT Phytochemical identifier: IMPHY004410

Phytochemical name: 7-Geranyloxy-6-methoxycoumarin

Synonymous chemical names:
6 methoxy 7-geranyloxy coumarin

External chemical identifiers:
CID:5319406, ChEMBL:CHEMBL2346913, ZINC:ZINC000015253754, MolPort-023-298-877

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Chemical structure information

SMILES:
COc1cc2ccc(=O)oc2cc1OC/C=C(/CCC=C(C)C)C

InChI:
InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+

InChIKey:
NLNMITFNBJXRRP-XNTDXEJSSA-N

DeepSMILES:
COcccccc=O)oc6cc%10OC/C=C/CCC=CC)C)))))C

Functional groups:
C/C=C(/C)C, CC=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: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.43

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Chemical structure download