Summary

IMPPAT Phytochemical identifier: IMPHY006685

Phytochemical name: Columbamine

Synonymous chemical names:
columbamine, columbanine

External chemical identifiers:
CID:72310, ChEMBL:CHEMBL400345, ChEBI:15920, ZINC:ZINC000000338120, FDASRS:7T4808FEJW, SureChEMBL:SCHEMBL422073, MolPort-002-523-367

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Chemical structure information

SMILES:
COc1cc2CC[n+]3c(-c2cc1O)cc1c(c3)c(OC)c(cc1)OC

InChI:
InChI=1S/C20H19NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,8-11H,6-7H2,1-3H3/p+1

InChIKey:
YYFOFDHQVIODOQ-UHFFFAOYSA-O

DeepSMILES:
COcccCC[n+]c-c6cc%10O))))cccc6)cOC))ccc6))OC

Functional groups:
cO, cOC, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[n+]1cc3ccccc3cc1-2

Scaffold Graph/Node level:
C1CCC2CN3CCC4CCCCC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4CCCCC43)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.487

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Chemical structure download