Summary

IMPPAT Phytochemical identifier: IMPHY000303

Phytochemical name: Andrachamine

Synonymous chemical names:
andrachamine

External chemical identifiers:
CID:11021533, ZINC:ZINC000137415982

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Chemical structure information

SMILES:
CCC[C@H](C[C@@H]1CCC[C@@H](N1)C[C@H](CCC)O)O

InChI:
InChI=1S/C15H31NO2/c1-3-6-14(17)10-12-8-5-9-13(16-12)11-15(18)7-4-2/h12-18H,3-11H2,1-2H3/t12-,13+,14+,15-

InChIKey:
YASYAQIAFYRYBX-PYHGIMPFSA-N

DeepSMILES:
CCC[C@H]C[C@@H]CCC[C@@H]N6)C[C@H]CCC)))O)))))))))O

Functional groups:
CNC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCNCC1

Scaffold Graph/Node level:
C1CCNCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Piperidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 1.204

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Chemical structure download