Summary

IMPPAT Phytochemical identifier: IMPHY014902

Phytochemical name: Echitamine

Synonymous chemical names:
echitamine

External chemical identifiers:
CID:11953926, ChEBI:4751

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Chemical structure information

SMILES:
COC(=O)C1(CO)[C@H]2C[C@@H]([C@]34[C@@]1(CC[N@+]4(C/C/2=C/C)C)c1ccccc1N3)O

InChI:
InChI=1S/C22H29N2O4/c1-4-14-12-24(2)10-9-21-15-7-5-6-8-17(15)23-22(21,24)18(26)11-16(14)20(21,13-25)19(27)28-3/h4-8,16,18,23,25-26H,9-13H2,1-3H3/q+1/b14-4-/t16-,18-,20?,21-,22-,24?/m0/s1

InChIKey:
AFJPGVUCVDCFPM-NOSKJILUSA-N

DeepSMILES:
COC=O)CCO))[C@H]C[C@@H][C@@][C@@]6CC[N@+]5C/C/%10=C/C))))C))))cccccc6N9)))))))))O

Functional groups:
C/C=C(/C)C, CO, COC(C)=O, cN[C@@](C)(C)[N@@+](C)(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C[NH+]2CCC34CC1CCC23Nc1ccccc14

Scaffold Graph/Node level:
CC1CN2CCC34CC1CCC23NC1CCCCC14

Scaffold Graph level:
CC1CC2CCC34CC1CCC23CC1CCCCC14

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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: Corynanthe type

NP-Likeness score: 2.723

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Chemical structure download