Summary

IMPPAT Phytochemical identifier: IMPHY010269

Phytochemical name: psi-Akuammigine

Synonymous chemical names:
ψ-akuammigine

External chemical identifiers:
CID:119079925

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Chemical structure information

SMILES:
COC(=O)[C@@]12CO[C@@]34[C@@]2(CCN2[C@H]3C[C@H]1/C(=CC)/C2)c1ccccc1N4C

InChI:
InChI=1S/C22H26N2O3/c1-4-14-12-24-10-9-21-15-7-5-6-8-17(15)23(2)22(21)18(24)11-16(14)20(21,13-27-22)19(25)26-3/h4-8,16,18H,9-13H2,1-3H3/b14-4-/t16-,18-,20+,21-,22+/m0/s1

InChIKey:
HAGBWVNSVWLTKY-SOPAEJKQSA-N

DeepSMILES:
COC=O)[C@]CO[C@@][C@@]5CCN[C@H]6C[C@H]%11/C=CC))/C6))))))))cccccc6N9C

Functional groups:
C/C=C(/C)C, CN(C)C, COC(C)=O, cN(C)[C@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34c5ccccc5NC35OCC4C1CC25

Scaffold Graph/Node level:
CC1CN2CCC34C5CCCCC5NC35OCC4C1CC25

Scaffold Graph level:
CC1CC2CCC34C5CCCCC5CC35CCC4C1CC25

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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: 2.167

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Chemical structure download