Summary

IMPPAT Phytochemical identifier: IMPHY009314

Phytochemical name: Pedicellin

Synonymous chemical names:
pedicellin

External chemical identifiers:
CID:5925916, ChEMBL:CHEMBL1998453, SureChEMBL:SCHEMBL1201269

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Chemical structure information

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

InChI:
InChI=1S/C20H22O6/c1-22-16-15(14(21)12-11-13-9-7-6-8-10-13)17(23-2)19(25-4)20(26-5)18(16)24-3/h6-12H,1-5H3/b12-11+

InChIKey:
BHTMJPHRPUKDBL-VAWYXSNFSA-N

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

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

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.354

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Chemical structure download