Summary

IMPPAT Phytochemical identifier: IMPHY001963

Phytochemical name: Pacharin

Synonymous chemical names:
pacharin, pacharin (1,7-dihydroxy-3-methoxy-2-methyl-dibenzo(2,3-6, 7)oxepin)

External chemical identifiers:
CID:11851219, ChEMBL:CHEMBL482048, ZINC:ZINC000014635211

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Chemical structure information

SMILES:
COc1cc2C=Cc3c(Oc2c(c1C)O)cccc3O

InChI:
InChI=1S/C16H14O4/c1-9-14(19-2)8-10-6-7-11-12(17)4-3-5-13(11)20-16(10)15(9)18/h3-8,17-18H,1-2H3

InChIKey:
OZKUMALKRPIULU-UHFFFAOYSA-N

DeepSMILES:
COcccC=CccOc7cc%11C))O))))cccc6O

Functional groups:
cC=Cc, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2Oc2ccccc21

Scaffold Graph/Node level:
C1CCC2OC3CCCCC3CCC2C1

Scaffold Graph level:
C1CCC2CC3CCCCC3CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxepines

ClassyFire Subclass: Dibenzoxepines

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Monomeric stilbenes

NP-Likeness score: 1.842

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Chemical structure download