Summary

IMPPAT Phytochemical identifier: IMPHY009673

Phytochemical name: Isoboldine

Synonymous chemical names:
(+) isoboldine, (+)-isoboldine, (+)isoboldine, isoboldine

External chemical identifiers:
CID:133323, ChEMBL:CHEMBL462880, ChEBI:5986, ZINC:ZINC000000898659, FDASRS:M002E511AJ, SureChEMBL:SCHEMBL12140647, MolPort-004-955-365

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Chemical structure information

SMILES:
COc1cc2-c3c(O)c(OC)cc4c3[C@H](Cc2cc1O)N(C)CC4

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

InChIKey:
LINHZVMHXABQLB-ZDUSSCGKSA-N

DeepSMILES:
COccc-ccO)cOC))ccc6[C@H]Cc%10cc%14O)))))NC)CC6

Functional groups:
CN(C)C, cO, cOC

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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: 1.687

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Chemical structure download