Summary

IMPPAT Phytochemical identifier: IMPHY005342

Phytochemical name: Dehydroaporheine

Synonymous chemical names:
dehydrooroemerine, dehydroremerine, dehydroroemerine

External chemical identifiers:
CID:161899, ChEMBL:CHEMBL1171263

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Chemical structure information

SMILES:
CN1CCc2c3c1cc1ccccc1c3c1c(c2)OCO1

InChI:
InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3

InChIKey:
YUWBTKIVDAWQHK-UHFFFAOYSA-N

DeepSMILES:
CNCCccc6ccccccc6c%10ccc%14)OCO5

Functional groups:
c1cOCO1, cN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)cc1c3c(cc4c(c32)OCO4)CCN1

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 0.958

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Chemical structure download