Summary

IMPPAT Phytochemical identifier: IMPHY012427

Phytochemical name: Pseudocolumbamine

Synonymous chemical names:
pseudocolumbamine

External chemical identifiers:
CID:182406, ChEMBL:CHEMBL1197451, ChEBI:70644

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Chemical structure information

SMILES:
COc1cc2CC[n+]3c(-c2cc1O)cc1c(c3)cc(c(c1)OC)OC

InChI:
InChI=1S/C20H19NO4/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22/h6-11H,4-5H2,1-3H3/p+1

InChIKey:
VYHHIAOOSMWHKX-UHFFFAOYSA-O

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

NP-Likeness score: 1.451

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Chemical structure download