Summary

IMPPAT Phytochemical identifier: IMPHY007797

Phytochemical name: Dehydrocrenatine

Synonymous chemical names:
dehydrocrenatine

External chemical identifiers:
CID:179485, ZINC:ZINC000005141386, MolPort-035-705-721

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Chemical structure information

SMILES:
C=Cc1ncc(c2c1[nH]c1c2cccc1)OC

InChI:
InChI=1S/C14H12N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h3-8,16H,1H2,2H3

InChIKey:
HJVIUZHNRJYUTG-UHFFFAOYSA-N

DeepSMILES:
C=Ccncccc6[nH]cc5cccc6)))))))))OC

Functional groups:
cC=C, cOC, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cnccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.954

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Chemical structure download