Summary

IMPPAT Phytochemical identifier: IMPHY010155

Phytochemical name: (13bS)-2,11,12-trimethoxy-1,2,5,6,8,9-hexahydroindolo[7a,1-a]isoquinolin-3-one

Synonymous chemical names:
erythratidinone

External chemical identifiers:
CID:101733710

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Chemical structure information

SMILES:
COC1C[C@]23N(CCC2=CC1=O)CCc1c3cc(OC)c(c1)OC

InChI:
InChI=1S/C19H23NO4/c1-22-16-8-12-4-6-20-7-5-13-9-15(21)18(24-3)11-19(13,20)14(12)10-17(16)23-2/h8-10,18H,4-7,11H2,1-3H3/t18?,19-/m0/s1

InChIKey:
GFSAAWPDCQHEAN-GGYWPGCISA-N

DeepSMILES:
COCC[C@]NCCC5=CC9=O))))))CCcc6ccOC))cc6)OC

Functional groups:
CC(=O)C=C(C)C, CN(C)C, COC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2CCN3CCc4ccccc4C23CC1

Scaffold Graph/Node level:
OC1CCC23C(CCN2CCC2CCCCC23)C1

Scaffold Graph level:
CC1CCC23C(CCC4CCCCC42)CCC3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Erythrina alkaloids

ClassyFire Subclass: Erythrinanes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 1.829

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Chemical structure download