Summary

IMPPAT Phytochemical identifier: IMPHY006536

Phytochemical name: Ferujol

Synonymous chemical names:
ferujol

External chemical identifiers:
CID:6435569, FDASRS:SGK3OX19I8, SureChEMBL:SCHEMBL3362802

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Chemical structure information

SMILES:
CC(CCC/C(=C/COc1c(O)ccc2c1oc(=O)cc2)/C)C

InChI:
InChI=1S/C19H24O4/c1-13(2)5-4-6-14(3)11-12-22-19-16(20)9-7-15-8-10-17(21)23-18(15)19/h7-11,13,20H,4-6,12H2,1-3H3/b14-11+

InChIKey:
ATKUFZHTQAERBN-SDNWHVSQSA-N

DeepSMILES:
CCCCC/C=C/COccO)cccc6oc=O)cc6)))))))))))))/C)))))C

Functional groups:
C/C=C(/C)C, c=O, cO, 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

ClassyFire Subclass: Hydroxycoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.718

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Chemical structure download