Summary

IMPPAT Phytochemical identifier: IMPHY003349

Phytochemical name: Phyllnirurin

Synonymous chemical names:
phyllnirurin

External chemical identifiers:
CID:179963

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Chemical structure information

SMILES:
OCCCc1cc2c(c(c1)OC)O[C@@H]([C@H]2C)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C20H22O5/c1-12-15-8-13(4-3-7-21)9-18(22-2)20(15)25-19(12)14-5-6-16-17(10-14)24-11-23-16/h5-6,8-10,12,19,21H,3-4,7,11H2,1-2H3/t12-,19-/m0/s1

InChIKey:
JJPULWMQUWTWAT-BUXKBTBVSA-N

DeepSMILES:
OCCCcccccc6)OC)))O[C@@H][C@H]5C))cccccc6)OCO5

Functional groups:
CO, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC(c1ccc3c(c1)OCO3)O2

Scaffold Graph/Node level:
C1CCC2OC(C3CCC4OCOC4C3)CC2C1

Scaffold Graph level:
C1CC2CCC(C3CC4CCCCC4C3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.519

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Chemical structure download