Summary

IMPPAT Phytochemical identifier: IMPHY009181

Phytochemical name: Securinegine

Synonymous chemical names:
securinegine

External chemical identifiers:
CID:156092

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Chemical structure information

SMILES:
O=C1C=C2C=CC3N4C(O1)(C2C3)CCCC4

InChI:
InChI=1S/C13H15NO2/c15-12-7-9-3-4-10-8-11(9)13(16-12)5-1-2-6-14(10)13/h3-4,7,10-11H,1-2,5-6,8H2

InChIKey:
WRDRGEDNNRSUNY-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=CCNCO9)C7C5))CCCC6

Functional groups:
CN1CC=CC2=CC(=O)OC1(C)C2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CC3CC2C2(CCCCN32)O1

Scaffold Graph/Node level:
OC1CC2CCC3CC2C2(CCCCN32)O1

Scaffold Graph level:
CC1CC2CCC3CC2C2(CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azaspirodecane derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 1.835

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Chemical structure download