Summary

IMPPAT Phytochemical identifier: IMPHY007108

Phytochemical name: Arctigenin

Synonymous chemical names:
(-)-arctigenin, arctigenin

External chemical identifiers:
CID:64981, ChEMBL:CHEMBL435734, ChEBI:79, ZINC:ZINC000001615344, FDASRS:U76MR9VS6M, SureChEMBL:SCHEMBL381820, MolPort-001-742-543

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)OC)O

InChI:
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1

InChIKey:
NQWVSMVXKMHKTF-JKSUJKDBSA-N

DeepSMILES:
COcccccc6OC)))))C[C@H]COC=O)[C@@H]5Ccccccc6)OC)))O

Functional groups:
COC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccccc1

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCCCC1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans

NP-Likeness score: 1.306

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Chemical structure download