Summary

IMPPAT Phytochemical identifier: IMPHY002987

Phytochemical name: (2S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadec-10-en-13-one

Synonymous chemical names:
dihydrosecurinine

External chemical identifiers:
CID:5316736

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Chemical structure information

SMILES:
O=C1CC2=CCC3CC2(O1)[C@@H]1CCCCN31

InChI:
InChI=1S/C13H17NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4,10-11H,1-3,5-8H2/t10?,11-,13?/m0/s1

InChIKey:
WIZZYKKFXRFBKY-AKJDGMEZSA-N

DeepSMILES:
O=CCC=CCCCC6O9)[C@@H]CCCCN96

Functional groups:
CC=C(C)C, CN(C)C, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2=CCC3CC2(O1)C1CCCCN31

Scaffold Graph/Node level:
OC1CC2CCC3CC2(O1)C1CCCCN31

Scaffold Graph level:
CC1CC2CCC3CC2(C1)C1CCCCC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 2.576

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Chemical structure download