Summary

IMPPAT Phytochemical identifier: IMPHY005856

Phytochemical name: Ercinaminine

Synonymous chemical names:
desacetylakuammiline, o-deacetylakuammiline

External chemical identifiers:
CID:56842220

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Chemical structure information

SMILES:
COC(=O)C1(CO)[C@H]2C[C@H]3C4=Nc5c([C@@]14CCN3C/C/2=C/C)cccc5

InChI:
InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15?,17-,20?,21?/m0/s1

InChIKey:
XLHUHYFKFFGUFE-DFEAOJTBSA-N

DeepSMILES:
COC=O)CCO))[C@H]C[C@H]C=Ncc[C@@]95CCN9C/C/%13=C/C))))))))cccc6

Functional groups:
C/C=C(/C)C, CN(C)C, CO, COC(C)=O, cN=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34CC1CC2C3=Nc1ccccc14

Scaffold Graph/Node level:
CC1CN2CCC34CC1CC2C3NC1CCCCC14

Scaffold Graph level:
CC1CC2CCC34CC1CC2C3CC1CCCCC14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Corynanthean-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.466

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Chemical structure download