Summary

IMPPAT Phytochemical identifier: IMPHY002616

Phytochemical name: Alstonisine

Synonymous chemical names:
alstonisine

External chemical identifiers:
CID:14191522, ChEMBL:CHEMBL592449, ZINC:ZINC000034245510, SureChEMBL:SCHEMBL21832078

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Chemical structure information

SMILES:
CC(=O)C1=COC[C@@H]2[C@H]1C[C@@H]1N[C@H]2C[C@@]21c1ccccc1N(C2=O)C

InChI:
InChI=1S/C20H22N2O3/c1-11(23)13-9-25-10-14-12(13)7-18-20(8-16(14)21-18)15-5-3-4-6-17(15)22(2)19(20)24/h3-6,9,12,14,16,18,21H,7-8,10H2,1-2H3/t12-,14+,16-,18-,20-/m0/s1

InChIKey:
JUWMPKQYUSKQSY-KWJBKDRPSA-N

DeepSMILES:
CC=O)C=COC[C@@H][C@H]6C[C@@H]N[C@H]6C[C@]5cccccc6NC9=O))C

Functional groups:
CNC, COC=C(C)C(C)=O, cN(C)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CC1NC2CC2C=COCC21

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CC1NC2CC2CCOCC21

Scaffold Graph level:
CC1CC2CCCCC2C12CC1CC2CC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type, Simple indole alkaloids

NP-Likeness score: 2.014

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Chemical structure download