Summary
IMPPAT Phytochemical identifier: IMPHY004181
Phytochemical name: Akuammidine
Synonymous chemical names:akuammidine, akuammidine(rhazine)
External chemical identifiers:CID:15558574, ZINC:ZINC000056871287, FDASRS:R0Q989C5D1
Chemical structure information
SMILES:
C/C=C1/CN2[C@H]3C[C@@H]1[C@]([C@@H]2Cc1c3[nH]c2c1cccc2)(CO)C(=O)OCInChI:
InChI=1S/C21H24N2O3/c1-3-12-10-23-17-9-15(12)21(11-24,20(25)26-2)18(23)8-14-13-6-4-5-7-16(13)22-19(14)17/h3-7,15,17-18,22,24H,8-11H2,1-2H3/b12-3-/t15-,17-,18-,21-/m0/s1InChIKey:
RCEFXZXHYFOPIE-GJZACXSBSA-NDeepSMILES:
C/C=C/CN[C@H]C[C@@H]/6[C@][C@@H]6Ccc8[nH]cc5cccc6)))))))))))CO))C=O)OCFunctional groups:
C/C=C(/C)C, CN(C)C, CO, COC(C)=O, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1CN2C3Cc4c([nH]c5ccccc45)C2CC1C3Scaffold Graph/Node level:
CC1CN2C3CC1CC2C1NC2CCCCC2C1C3Scaffold Graph level:
CC1CC2C3CC1CC2C1CC2CCCCC2C1C3
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Macroline alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Corynanthe type
NP-Likeness score: 2.102
Chemical structure download
