Summary

IMPPAT Phytochemical identifier: IMPHY004604

Phytochemical name: Isoperlolyrine

Synonymous chemical names:
isoperlolyrine

External chemical identifiers:
CID:50936832, ZINC:ZINC000085946186

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Chemical structure information

SMILES:
OCc1ccc(o1)c1nccc2c1c1ccccc1[nH]2

InChI:
InChI=1S/C16H12N2O2/c19-9-10-5-6-14(20-10)16-15-11-3-1-2-4-12(11)18-13(15)7-8-17-16/h1-8,18-19H,9H2

InChIKey:
NJYJKDXLWUBPOW-UHFFFAOYSA-N

DeepSMILES:
OCcccco5)cncccc6cccccc6[nH]9

Functional groups:
CO, c[nH]c, cnc, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1coc(-c2nccc3[nH]c4ccccc4c23)c1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCNC(C3CCCO3)C12

Scaffold Graph level:
C1CCC(C2CCCC3CC4CCCCC4C32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.106

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Chemical structure download