Summary

IMPPAT Phytochemical identifier: IMPHY014692

Phytochemical name: (8R)-2-oxa-9-azatetracyclo[6.5.1.01,5.09,13]tetradeca-4,6-dien-3-one

Synonymous chemical names:
(-)-norsecurinine

External chemical identifiers:
CID:365099

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Chemical structure information

SMILES:
O=C1C=C2C3(O1)C[C@H](C=C2)N1C3CCC1

InChI:
InChI=1S/C12H13NO2/c14-11-6-8-3-4-9-7-12(8,15-11)10-2-1-5-13(9)10/h3-4,6,9-10H,1-2,5,7H2/t9-,10?,12?/m0/s1

InChIKey:
NBGOALXYAZVRPS-BMQDGWLCSA-N

DeepSMILES:
O=CC=CCO5)C[C@H]C=C6))NC5CCC5

Functional groups:
CC=CC1=CC(=O)OC1, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CC3CC2(O1)C1CCCN31

Scaffold Graph/Node level:
OC1CC2CCC3CC2(O1)C1CCCN31

Scaffold Graph level:
CC1CC2CCC3CC2(C1)C1CCCC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids, Tryptophan alkaloids

NP Classifier Class: Quinolizidine alkaloids, Simple indole alkaloids

NP-Likeness score: 3.275

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Chemical structure download