Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007148

Phytochemical name: Norisoboldine

Synonymous chemical names:
Norisoboldine, norisoboldine

External chemical identifiers:
CID:CID_14539911, ZINC:ZINC000014557980, MolPort-019-879-464

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Chemical structure information

SMILES:
COc1cc2-c3c4[C@H](Cc2cc1O)NCCc4cc(c3O)OC

InChI:
InChI=1S/C18H19NO4/c1-22-14-8-11-10(6-13(14)20)5-12-16-9(3-4-19-12)7-15(23-2)18(21)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1

InChIKey:
HORZNQYQXBFWNZ-LBPRGKRZSA-N

DeepSMILES:
COccc-cc[C@H]Cc6cc%10O)))))NCCc6ccc%10O))OC

Functional groups:
cOC, cO, CNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.939

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Chemical structure download