Summary

IMPPAT Phytochemical identifier: IMPHY000572

Phytochemical name: Andrachcine

Synonymous chemical names:
andrachcine

External chemical identifiers:
CID:10682466, ZINC:ZINC000039171917

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Chemical structure information

SMILES:
CCC[C@H](C[C@@H]1CC=C[C@H](N1C)C[C@@H](CC)O)O

InChI:
InChI=1S/C15H29NO2/c1-4-7-15(18)11-13-9-6-8-12(16(13)3)10-14(17)5-2/h6,8,12-15,17-18H,4-5,7,9-11H2,1-3H3/t12-,13-,14+,15+/m0/s1

InChIKey:
VTAUDMKQDLSFJI-BYNSBNAKSA-N

DeepSMILES:
CCC[C@H]C[C@@H]CC=C[C@H]N6C))C[C@@H]CC))O)))))))))O

Functional groups:
CC=CC, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCNCC1

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: Pyridines and derivatives

ClassyFire Subclass: Hydropyridines

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 1.631

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Chemical structure download