Summary

IMPPAT Phytochemical identifier: IMPHY000936

Phytochemical name: Eseramine

Synonymous chemical names:
eseramine, eseranine

External chemical identifiers:
CID:442077, ChEBI:4854, FDASRS:PE4VD738WT, SureChEMBL:SCHEMBL2685980

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Chemical structure information

SMILES:
CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C(=O)NC

InChI:
InChI=1S/C16H22N4O3/c1-16-7-8-20(14(21)17-2)13(16)19(4)12-6-5-10(9-11(12)16)23-15(22)18-3/h5-6,9,13H,7-8H2,1-4H3,(H,17,21)(H,18,22)/t13-,16-/m0/s1

InChIKey:
PYEMNABYODPRPP-BBRMVZONSA-N

DeepSMILES:
CNC=O)Occcccc6)[C@]C)CCN[C@@H]5N8C)))C=O)NC

Functional groups:
cN(C)[C@H](C)N(C)C(=O)NC, cOC(=O)NC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC1NCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)NC1NCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyrroloindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Pyrroloindole alkaloids

NP-Likeness score: 0.728

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Chemical structure download