Summary

IMPPAT Phytochemical identifier: IMPHY005817

Phytochemical name: (3E)-3-((6-(2-Dimethylaminoethyl)-1,3-benzodioxol-5-yl)methylidene)-6,7-dimethoxy-2-benzofuran-1-one

Synonymous chemical names:
n-methyldrastine, n-methylhydrastine

External chemical identifiers:
CID:5839585

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1C(=O)O/C/2=C/c1cc2OCOc2cc1CCN(C)C

InChI:
InChI=1S/C22H23NO6/c1-23(2)8-7-13-9-18-19(28-12-27-18)11-14(13)10-17-15-5-6-16(25-3)21(26-4)20(15)22(24)29-17/h5-6,9-11H,7-8,12H2,1-4H3/b17-10+

InChIKey:
WKXVSXLPAVDRQX-LICLKQGHSA-N

DeepSMILES:
COccOC))cccc6C=O)O/C/5=C/cccOCOc5cc9CCNC)C

Functional groups:
CN(C)C, c/C=C1ccC(=O)O1, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(=Cc2ccc3c(c2)OCO3)c2ccccc21

Scaffold Graph/Node level:
OC1OC(CC2CCC3OCOC3C2)C2CCCCC12

Scaffold Graph level:
CC1CC(CC2CCC3CCCC3C2)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isocoumarans

ClassyFire Subclass: Isobenzofuranones

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.524

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Chemical structure download