Summary

IMPPAT Phytochemical identifier: IMPHY003413

Phytochemical name: Nororientaline

Synonymous chemical names:
n-nororientaline

External chemical identifiers:
CID:440632, ChEBI:17048, SureChEMBL:SCHEMBL14692132

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Chemical structure information

SMILES:
COc1cc2CCNC(c2cc1O)Cc1ccc(c(c1)OC)O

InChI:
InChI=1S/C18H21NO4/c1-22-17-8-11(3-4-15(17)20)7-14-13-10-16(21)18(23-2)9-12(13)5-6-19-14/h3-4,8-10,14,19-21H,5-7H2,1-2H3

InChIKey:
WQTCGADWPORGNB-UHFFFAOYSA-N

DeepSMILES:
COcccCCNCc6cc%10O))))Ccccccc6)OC)))O

Functional groups:
CNC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2NCCc3ccccc32)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: 1.257

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Chemical structure download