Summary

IMPPAT Phytochemical identifier: IMPHY010689

Phytochemical name: Michelanugine

Synonymous chemical names:
michelanugine

Chemical structure information

SMILES:
COc1ccc2-c3c4[C@@H]([C@@H](c2c1)O)NCCc4cc1c3OCO1

InChI:
InChI=1S/C18H17NO4/c1-21-10-2-3-11-12(7-10)17(20)16-14-9(4-5-19-16)6-13-18(15(11)14)23-8-22-13/h2-3,6-7,16-17,19-20H,4-5,8H2,1H3/t16-,17+/m0/s1

InChIKey:
FNIMTHKEVAWLQL-DLBZAZTESA-N

DeepSMILES:
COcccc-cc[C@@H][C@@H]c6c%10))O))NCCc6ccc%10OCO5

Functional groups:
CNC, CO, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

ClassyFire Subclass: Hydroxy-7-aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.687

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Chemical structure download