Summary

IMPPAT Phytochemical identifier: IMPHY010917

Phytochemical name: Dehydrocrenatidine

Synonymous chemical names:
1-vinyl-4,8-dimethoxy-beta-carboline, 1-vinyl-4,8-dimethoxy-β-carboline, dehydrocrenatidine, kumujian g, vinyl-4,8-dimethoxy-β-carboline

External chemical identifiers:
CID:5318875, ChEMBL:CHEMBL3400675, ZINC:ZINC000015118731, MolPort-035-705-720

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Chemical structure information

SMILES:
COc1cccc2c1[nH]c1c2c(OC)cnc1C=C

InChI:
InChI=1S/C15H14N2O2/c1-4-10-15-13(12(19-3)8-16-10)9-6-5-7-11(18-2)14(9)17-15/h4-8,17H,1H2,2-3H3

InChIKey:
LDWBTKDUAXOZRB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6[nH]cc5cOC))cnc6C=C

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: 0.961

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Chemical structure download