Summary

IMPPAT Phytochemical identifier: IMPHY015058

Phytochemical name: Aporeine

Synonymous chemical names:
(+)-roemerine(aporheine), aporeine, roemerine, (+)-

External chemical identifiers:
CID:800239, ChEMBL:CHEMBL2365576, ZINC:ZINC000000306694, FDASRS:9C0X3XW6QA, SureChEMBL:SCHEMBL678048, MolPort-039-141-795

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Chemical structure information

SMILES:
CN1CCc2c3[C@@H]1Cc1ccccc1-c3c1c(c2)OCO1

InChI:
InChI=1S/C18H17NO2/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/h2-5,9,14H,6-8,10H2,1H3/t14-/m0/s1

InChIKey:
JCTYWRARKVGOBK-AWEZNQCLSA-N

DeepSMILES:
CNCCcc[C@@H]6Ccccccc6-c%10ccc%14)OCO5

Functional groups:
CN(C)C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4

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, Isoquinoline alkaloids

NP-Likeness score: 1.457

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Chemical structure download