Summary

IMPPAT Phytochemical identifier: IMPHY001853

Phytochemical name: Aporphine

Synonymous chemical names:
aporphine

External chemical identifiers:
CID:114911, ChEBI:35643, FDASRS:13NS2KTD6H, SureChEMBL:SCHEMBL59765

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Chemical structure information

SMILES:
CN1CCc2c3C1Cc1ccccc1-c3ccc2

InChI:
InChI=1S/C17H17N/c1-18-10-9-12-6-4-8-15-14-7-3-2-5-13(14)11-16(18)17(12)15/h2-8,16H,9-11H2,1H3

InChIKey:
BZKUYNBAFQJRDM-UHFFFAOYSA-N

DeepSMILES:
CNCCccC6Ccccccc6-c%10ccc%14

Functional groups:
CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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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: 0.745

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Chemical structure download