Summary

IMPPAT Phytochemical identifier: IMPHY003331

Phytochemical name: Decarine

Synonymous chemical names:
decarine

External chemical identifiers:
CID:179640, ChEMBL:CHEMBL458702, ChEBI:65727, ZINC:ZINC000005998671, SureChEMBL:SCHEMBL3855119, MolPort-035-705-713

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Chemical structure information

SMILES:
COc1c(O)ccc2c1cnc1c2ccc2c1cc1OCOc1c2

InChI:
InChI=1S/C19H13NO4/c1-22-19-14-8-20-18-12(11(14)4-5-15(19)21)3-2-10-6-16-17(7-13(10)18)24-9-23-16/h2-8,21H,9H2,1H3

InChIKey:
GJJFWGQGJJGJEO-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6cncc6cccc6ccOCOc5c9

Functional groups:
c1cOCO1, cO, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)cnc1c3cc4c(cc3ccc21)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CNC1C3CC4OCOC4CC3CCC21

Scaffold Graph level:
C1CC2CC3CCC4C5CCCCC5CCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.785

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Chemical structure download