Summary

IMPPAT Phytochemical identifier: IMPHY017371

Phytochemical name: N-trans-Cinnamoylimidazole

Synonymous chemical names:
trans-1-cinnamoylimidazole

External chemical identifiers:
CID:5357650, ZINC:ZINC000003861552, SureChEMBL:SCHEMBL1186024, MolPort-004-904-462

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Chemical structure information

SMILES:
O=C(n1cncc1)/C=C/c1ccccc1

InChI:
InChI=1S/C12H10N2O/c15-12(14-9-8-13-10-14)7-6-11-4-2-1-3-5-11/h1-10H/b7-6+

InChIKey:
XVGXMXZUJNAGFZ-VOTSOKGWSA-N

DeepSMILES:
O=Cncncc5)))))/C=C/cccccc6

Functional groups:
c/C=C/C(=O)n(c)c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)n1ccnc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)N1CCNC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids, Shikimates and Phenylpropanoids

NP Classifier Superclass: Histidine alkaloids, Flavonoids

NP Classifier Class: Chalcones, Imidazole alkaloids

NP-Likeness score: -0.486

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Chemical structure download