Summary

IMPPAT Phytochemical identifier: IMPHY017140

Phytochemical name: Oblongine

Synonymous chemical names:
oblongine

External chemical identifiers:
CID:157129, ChEMBL:CHEMBL457373, ChEBI:175045

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Chemical structure information

SMILES:
COc1ccc2c(c1O)C(Cc1ccc(cc1)O)[N+](CC2)(C)C

InChI:
InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1

InChIKey:
POJZOQWVMMYVBU-UHFFFAOYSA-O

DeepSMILES:
COcccccc6O))CCcccccc6))O))))))[N+]CC6))C)C

Functional groups:
C[N+](C)(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2[NH2+]CCc3ccccc32)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: 1.556

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Chemical structure download