Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007496

Phytochemical name: Wilsonirine

Synonymous chemical names:
wilsonirine, Wilsonirine

External chemical identifiers:
CID:CID_10860413, ChEMBL:CHEMBL2332233, ZINC:ZINC000014511235

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Chemical structure information

SMILES:
COc1cc2-c3c4[C@H](Cc2cc1OC)NCCc4cc(c3O)OC

InChI:
InChI=1S/C19H21NO4/c1-22-14-8-11-6-13-17-10(4-5-20-13)7-16(24-3)19(21)18(17)12(11)9-15(14)23-2/h7-9,13,20-21H,4-6H2,1-3H3/t13-/m0/s1

InChIKey:
MDUPNPFWUYFJQG-ZDUSSCGKSA-N

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

Functional groups:
cOC, CNC, cO

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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: 1.598

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Chemical structure download