Summary

IMPPAT Phytochemical identifier: IMPHY004829

Phytochemical name: Ammodendrine

Synonymous chemical names:
ammodendrine

External chemical identifiers:
CID:442625, ChEMBL:CHEMBL464777, ChEBI:2670, ZINC:ZINC000004098568, FDASRS:U0X8I482C7

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Chemical structure information

SMILES:
CC(=O)N1CCCC(=C1)[C@H]1CCCCN1

InChI:
InChI=1S/C12H20N2O/c1-10(15)14-8-4-5-11(9-14)12-6-2-3-7-13-12/h9,12-13H,2-8H2,1H3/t12-/m1/s1

InChIKey:
APKLQIQRPUDADG-GFCCVEGCSA-N

DeepSMILES:
CC=O)NCCCC=C6)[C@H]CCCCN6

Functional groups:
CC(=O)N(C)C=C(C)C, CNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C(C2CCCCN2)CCCN1

Scaffold Graph/Node level:
C1CCC(C2CCCNC2)NC1

Scaffold Graph level:
C1CCC(C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Hydropyridines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 1.253

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Chemical structure download