Summary

IMPPAT Phytochemical identifier: IMPHY000514

Phytochemical name: Pacodine

Synonymous chemical names:
pacodine

Chemical structure information

SMILES:
COc1ccc(cc1OC)Cc1nccc2c1cc(O)c(c2)OC

InChI:
InChI=1S/C19H19NO4/c1-22-17-5-4-12(9-19(17)24-3)8-15-14-11-16(21)18(23-2)10-13(14)6-7-20-15/h4-7,9-11,21H,8H2,1-3H3

InChIKey:
NEXPZDQERRBPSM-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))Ccncccc6ccO)cc6)OC

Functional groups:
cO, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2nccc3ccccc23)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.421

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Chemical structure download