Summary

IMPPAT Phytochemical identifier: IMPHY003833

Phytochemical name: Alstonine

Synonymous chemical names:
alstonine

External chemical identifiers:
CID:441979, ChEMBL:CHEMBL1187439, ChEBI:2612, ZINC:ZINC000004887265, FDASRS:SB0M27Q90X

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1Cc1n(C2)ccc2-c1nc1c2cccc1)C

InChI:
InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16-/m0/s1

InChIKey:
WYTGDNHDOZPMIW-RCBQFDQVSA-N

DeepSMILES:
COC=O)C=CO[C@H][C@H][C@@H]6CcnC6)ccc-c6ncc5cccc6))))))))))))))))C

Functional groups:
COC(=O)C(C)=COC, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2Cc3c4nc5ccccc5c-4ccn3CC2CO1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3COCCC3CC12

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.125

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Chemical structure download