Summary

IMPPAT Phytochemical identifier: IMPHY013732

Phytochemical name: Isoalangimarine

Synonymous chemical names:
isoalangimarine

External chemical identifiers:
CID:136798824, ZINC:ZINC000013309740

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Chemical structure information

SMILES:
COc1cc2-c3cc4c(C=C)cncc4c(=O)n3CCc2cc1O

InChI:
InChI=1S/C19H16N2O3/c1-3-11-9-20-10-15-13(11)7-16-14-8-18(24-2)17(22)6-12(14)4-5-21(16)19(15)23/h3,6-10,22H,1,4-5H2,2H3

InChIKey:
SGKHFFAKOLMDJV-UHFFFAOYSA-N

DeepSMILES:
COccc-ccccC=C))cncc6c=O)n%10CCc%14cc%18O

Functional groups:
c=O, cC=C, cO, cOC, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2cnccc2cc2n1CCc1ccccc1-2

Scaffold Graph/Node level:
OC1C2CNCCC2CC2C3CCCCC3CCN12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCCC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Naphthyridines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.004

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Chemical structure download