Summary

IMPPAT Phytochemical identifier: IMPHY006155

Phytochemical name: Oroselone

Synonymous chemical names:
oroselone

External chemical identifiers:
CID:74477, ChEMBL:CHEMBL1708543, ChEBI:174165

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c1cc(oc1cc2)C(=C)C

InChI:
InChI=1S/C14H10O3/c1-8(2)12-7-10-11(16-12)5-3-9-4-6-13(15)17-14(9)10/h3-7H,1H2,2H3

InChIKey:
FQCPXIJRWHRHIP-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccoc5cc9))))C=C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3occc3c2o1

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.277

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Chemical structure download