Summary

IMPPAT Phytochemical identifier: IMPHY007702

Phytochemical name: Brevicolline

Synonymous chemical names:
brevicolline

External chemical identifiers:
CID:5281361, ChEBI:3174, ZINC:ZINC000000047467, SureChEMBL:SCHEMBL13017534

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Chemical structure information

SMILES:
CN1CCC[C@H]1c1cnc(c2c1c1ccccc1[nH]2)C

InChI:
InChI=1S/C17H19N3/c1-11-17-16(12-6-3-4-7-14(12)19-17)13(10-18-11)15-8-5-9-20(15)2/h3-4,6-7,10,15,19H,5,8-9H2,1-2H3/t15-/m0/s1

InChIKey:
DIZAFWUMCZPYGF-HNNXBMFYSA-N

DeepSMILES:
CNCCC[C@H]5ccnccc6cccccc6[nH]9)))))))))C

Functional groups:
CN(C)C, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1cncc(C3CCCN3)c12

Scaffold Graph/Node level:
C1CNC(C2CNCC3NC4CCCCC4C32)C1

Scaffold Graph level:
C1CCC(C2CCCC3CC4CCCCC4C32)C1

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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: 0.364

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Chemical structure download