Summary

IMPPAT Phytochemical identifier: IMPHY010074

Phytochemical name: Akuammiline

Synonymous chemical names:
akuammiline

External chemical identifiers:
CID:9977936, MolPort-039-338-257

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Chemical structure information

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

InChI:
InChI=1S/C23H26N2O4/c1-4-15-12-25-10-9-22-16-7-5-6-8-18(16)24-20(22)19(25)11-17(15)23(22,21(27)28-3)13-29-14(2)26/h4-8,17,19H,9-13H2,1-3H3/b15-4-/t17?,19-,22?,23?/m0/s1

InChIKey:
QBHALCZZZWCCLV-KDXAUCRISA-N

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

Functional groups:
C/C=C(/C)C, CN(C)C, 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: 2.384

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Chemical structure download