Summary

IMPPAT Phytochemical identifier: IMPHY012429

Phytochemical name: Borrerine

Synonymous chemical names:
borrerine

External chemical identifiers:
CID:182658, ChEBI:3155, SureChEMBL:SCHEMBL15133429

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Chemical structure information

SMILES:
CC(=CC1N(C)CCc2c1[nH]c1c2cccc1)C

InChI:
InChI=1S/C16H20N2/c1-11(2)10-15-16-13(8-9-18(15)3)12-6-4-5-7-14(12)17-16/h4-7,10,15,17H,8-9H2,1-3H3

InChIKey:
RCNFEGDNDAQFRX-UHFFFAOYSA-N

DeepSMILES:
CC=CCNC)CCcc6[nH]cc5cccc6))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)CNCC3

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: 0.797

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Chemical structure download