Summary

IMPPAT Phytochemical identifier: IMPHY001158

Phytochemical name: Gelselegine

Synonymous chemical names:
gelselegine

External chemical identifiers:
CID:102061673

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Chemical structure information

SMILES:
CON1c2ccccc2[C@@]2(C1=O)C[C@H]1[C@H]3CO[C@@H]2C[C@H]3[C@](N1C)(CC)CO

InChI:
InChI=1S/C21H28N2O4/c1-4-20(12-24)15-9-18-21(10-17(22(20)2)13(15)11-27-18)14-7-5-6-8-16(14)23(26-3)19(21)25/h5-8,13,15,17-18,24H,4,9-12H2,1-3H3/t13-,15+,17-,18+,20-,21-/m0/s1

InChIKey:
OSYOERKDINCIMG-IKMCGIAPSA-N

DeepSMILES:
CONcccccc6[C@@]C9=O))C[C@H][C@H]CO[C@@H]7C[C@H]6[C@]N9C))CC))CO

Functional groups:
CN(C)C, CO, COC, cN(OC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CC1NCC3CC2OCC31

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CC1NCC3CC2OCC31

Scaffold Graph level:
CC1CC2CCCCC2C12CC1CCC3CC2CCC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Gelsemium alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP-Likeness score: 1.983

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Chemical structure download