Summary

IMPPAT Phytochemical identifier: IMPHY002313

Phytochemical name: Erysodienone

Synonymous chemical names:
erysodienone

External chemical identifiers:
CID:101277375, ZINC:ZINC000015203543

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Chemical structure information

SMILES:
COC1=C[C@]23N(CCC2=CC1=O)CCc1c3cc(OC)c(c1)O

InChI:
InChI=1S/C18H19NO4/c1-22-16-9-13-11(7-14(16)20)3-5-19-6-4-12-8-15(21)17(23-2)10-18(12,13)19/h7-10,20H,3-6H2,1-2H3/t18-/m0/s1

InChIKey:
QVVZUVOFOCDCTO-SFHVURJKSA-N

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

Functional groups:
CN(C)C, COC1=CCC(C)=CC1=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC23C(=C1)CCN2CCc1ccccc13

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: 1.612

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Chemical structure download