Summary

IMPPAT Phytochemical identifier: IMPHY001241

Phytochemical name: Machilin A

Synonymous chemical names:
machilin a

External chemical identifiers:
CID:10359012, ChEMBL:CHEMBL261367

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Chemical structure information

SMILES:
C[C@H]([C@@H](Cc1ccc2c(c1)OCO2)C)Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14+

InChIKey:
QEFJURUMSHPMTC-OKILXGFUSA-N

DeepSMILES:
C[C@H][C@@H]Ccccccc6)OCO5)))))))))C))Ccccccc6)OCO5

Functional groups:
c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(cc1CCCCc1ccc3c(c1)OCO3)OCO2

Scaffold Graph/Node level:
C(CCC1CCC2OCOC2C1)CC1CCC2OCOC2C1

Scaffold Graph level:
C(CCC1CCC2CCCC2C1)CC1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Dibenzylbutane lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutane lignans

NP-Likeness score: 0.301

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Chemical structure download