Summary

IMPPAT Phytochemical identifier: IMPHY008210

Phytochemical name: 1-[Hydroxy(4-hydroxyphenyl)methyl]-6-methoxyisoquinolin-7-ol

Synonymous chemical names:
annocherine a

External chemical identifiers:
CID:637078, ZINC:ZINC000013365903

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Chemical structure information

SMILES:
COc1cc2ccnc(c2cc1O)[C@H](c1ccc(cc1)O)O

InChI:
InChI=1S/C17H15NO4/c1-22-15-8-11-6-7-18-16(13(11)9-14(15)20)17(21)10-2-4-12(19)5-3-10/h2-9,17,19-21H,1H3/t17-/m0/s1

InChIKey:
XWZBLZPLPZOXQV-KRWDZBQOSA-N

DeepSMILES:
COcccccncc6cc%10O))))[C@H]cccccc6))O)))))O

Functional groups:
CO, 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

NP-Likeness score: 0.883

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Chemical structure download