Summary

IMPPAT Phytochemical identifier: IMPHY000712

Phytochemical name: Diphyllin

Synonymous chemical names:
diphyllin

External chemical identifiers:
CID:100492, ChEMBL:CHEMBL221190, ChEBI:4645, ZINC:ZINC000000828203, FDASRS:W4PN5LDP26, SureChEMBL:SCHEMBL1061765, MolPort-001-933-059

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Chemical structure information

SMILES:
COc1cc2c(c3ccc4c(c3)OCO4)c3C(=O)OCc3c(c2cc1OC)O

InChI:
InChI=1S/C21H16O7/c1-24-15-6-11-12(7-16(15)25-2)20(22)13-8-26-21(23)19(13)18(11)10-3-4-14-17(5-10)28-9-27-14/h3-7,22H,8-9H2,1-2H3

InChIKey:
VMEJANRODATDOF-UHFFFAOYSA-N

DeepSMILES:
COcccccccccc6)OCO5))))))))cC=O)OCc5cc9cc%13OC)))))O

Functional groups:
c1cOCO1, cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCc2cc3ccccc3c(-c3ccc4c(c3)OCO4)c21

Scaffold Graph/Node level:
OC1OCC2CC3CCCCC3C(C3CCC4OCOC4C3)C21

Scaffold Graph level:
CC1CCC2CC3CCCCC3C(C3CCC4CCCC4C3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Arylnaphthalene lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Arylnaphthalene and aryltetralin lignans

NP-Likeness score: 0.954

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Chemical structure download