Summary

IMPPAT Phytochemical identifier: IMPHY012422

Phytochemical name: Benahorin

Synonymous chemical names:
benahorin

External chemical identifiers:
CID:182169, ZINC:ZINC000005355890, FDASRS:XG552ER50Z, SureChEMBL:SCHEMBL15756388, MolPort-019-937-459

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Chemical structure information

SMILES:
C=CC(c1c2ccc(=O)oc2c(c2c1cco2)OC)(C)C

InChI:
InChI=1S/C17H16O4/c1-5-17(2,3)13-10-6-7-12(18)21-15(10)16(19-4)14-11(13)8-9-20-14/h5-9H,1H2,2-4H3

InChIKey:
IFAIUWDLBBYPMZ-UHFFFAOYSA-N

DeepSMILES:
C=CCccccc=O)oc6ccc%10cco5)))))OC))))))))))C)C

Functional groups:
C=CC, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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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: 1.535

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Chemical structure download