Summary

IMPPAT Phytochemical identifier: IMPHY017780

Phytochemical name: Litcubine

Synonymous chemical names:
litcubine

External chemical identifiers:
CID:85243417, ChEBI:169824

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Chemical structure information

SMILES:
COc1cc2CC[N+]3(C(c2cc1O)Cc1c3cc(c(c1)OC)O)C

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

InChIKey:
CWKRVCVOEADAEH-UHFFFAOYSA-O

DeepSMILES:
COcccCC[N+]Cc6cc%10O))))Ccc5cccc6)OC)))O)))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC[NH+]1c3ccccc3CC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1C3CCCCC3CC21

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.77

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Chemical structure download