Summary

IMPPAT Phytochemical identifier: IMPHY007239

Phytochemical name: Ergoline

Synonymous chemical names:
ergoline

External chemical identifiers:
CID:6857537, ChEBI:38484, FDASRS:D5RC6H62GW, SureChEMBL:SCHEMBL34241

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Chemical structure information

SMILES:
C1CN[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3

InChI:
InChI=1S/C14H16N2/c1-3-11-10-4-2-6-15-13(10)7-9-8-16-12(5-1)14(9)11/h1,3,5,8,10,13,15-16H,2,4,6-7H2/t10-,13-/m1/s1

InChIKey:
RHGUXDUPXYFCTE-ZWNOBZJWSA-N

DeepSMILES:
CCN[C@H][C@H]C6)cccccc6cC%10)c[nH]5

Functional groups:
CNC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c[nH]c3c1)CC1NCCCC21

Scaffold Graph/Node level:
C1CNC2CC3CNC4CCCC(C2C1)C34

Scaffold Graph level:
C1CCC2C(C1)CC1CCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Indoloquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Ergot alkaloids

NP-Likeness score: 1.088

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Chemical structure download