Summary

IMPPAT Phytochemical identifier: IMPHY012270

Phytochemical name: Farrerol

Synonymous chemical names:
farrerol

External chemical identifiers:
CID:91144, ChEMBL:CHEMBL1224582, SureChEMBL:SCHEMBL928045, MolPort-001-740-535

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Chemical structure information

SMILES:
Oc1ccc(cc1)C1CC(=O)c2c(O1)c(C)c(c(c2O)C)O

InChI:
InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3

InChIKey:
DYHOLQACRGJEHX-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))CCC=O)ccO6)cC)ccc6O))C))O

Functional groups:
cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.891

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Chemical structure download