Summary

IMPPAT Phytochemical identifier: IMPHY013007

Phytochemical name: Ekeberginine

Synonymous chemical names:
ekeberginine

External chemical identifiers:
CID:10379640, ChEMBL:CHEMBL517075, ZINC:ZINC000013399187

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Chemical structure information

SMILES:
O=Cc1cc(OC)c2c(c1CC=C(C)C)c1ccccc1[nH]2

InChI:
InChI=1S/C19H19NO2/c1-12(2)8-9-14-13(11-21)10-17(22-3)19-18(14)15-6-4-5-7-16(15)20-19/h4-8,10-11,20H,9H2,1-3H3

InChIKey:
KMKDRUSOTGFBJU-UHFFFAOYSA-N

DeepSMILES:
O=CcccOC))ccc6CC=CC)C)))))cccccc6[nH]9

Functional groups:
CC=C(C)C, cC=O, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)[nH]c1ccccc12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carbazole alkaloids

NP-Likeness score: 1.32

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Chemical structure download