Summary

IMPPAT Phytochemical identifier: IMPHY002867

Phytochemical name: 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxy-3-methoxyphenyl)methyl)-6-methoxy-2-methyl-, (+-)-

Synonymous chemical names:
orientaline

External chemical identifiers:
CID:14357386, ChEMBL:CHEMBL4063429

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Chemical structure information

SMILES:
COc1cc2CCN(C(c2cc1O)Cc1ccc(c(c1)OC)O)C

InChI:
InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-16(21)18(9-12)23-2/h4-5,9-11,15,21-22H,6-8H2,1-3H3

InChIKey:
RUPUUZZJJXCDHS-UHFFFAOYSA-N

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

Functional groups:
CN(C)C, 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: 1.098

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Chemical structure download