Summary

IMPPAT Phytochemical identifier: IMPHY007941

Phytochemical name: Emiline

Synonymous chemical names:
emiline

External chemical identifiers:
CID:169779

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Chemical structure information

SMILES:
CCC1CC(=C)C(C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)O)C

InChI:
InChI=1S/C19H28NO6/c1-5-13-10-12(2)18(3,23)17(22)25-11-14-6-8-20(4)9-7-15(19(14,20)24)26-16(13)21/h6,13,15,23-24H,2,5,7-11H2,1,3-4H3/q+1/t13?,15-,18?,19?,20?/m1/s1

InChIKey:
NJNQFHVIXUJHSN-FBHNOXKOSA-N

DeepSMILES:
CCCCC=C)CC)O)C=O)OCC=CC[N+]C5[C@H]OC%15=O)))CC5)))O))C

Functional groups:
C=C(C)C, CC(=O)OC, CC1=CC[N+](C)(C)C1(C)O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC(=O)OC2CC[NH+]3CC=C(COC(=O)C1)C23

Scaffold Graph/Node level:
CC1CCC(O)OC2CCN3CCC(COC(O)C1)C23

Scaffold Graph level:
CC1CCC(C)CC2CCC3CCC(CCC(C)C1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.022

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Chemical structure download