Summary

IMPPAT Phytochemical identifier: IMPHY009753

Phytochemical name: Kanakugiol

Synonymous chemical names:
methyl pedicin, methylpedicin

External chemical identifiers:
CID:6442392, ZINC:ZINC000005998576, SureChEMBL:SCHEMBL6845894, MolPort-019-937-280

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Chemical structure information

SMILES:
COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1OC)OC)OC

InChI:
InChI=1S/C19H20O6/c1-22-16-14(13(20)11-10-12-8-6-5-7-9-12)15(21)17(23-2)19(25-4)18(16)24-3/h5-11,21H,1-4H3/b11-10+

InChIKey:
LETBAZLAGJPEIM-ZHACJKMWSA-N

DeepSMILES:
COccC=O)/C=C/cccccc6)))))))))cO)ccc6OC)))OC)))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.795

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Chemical structure download