Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009919

Phytochemical name: Gelsedine

Synonymous chemical names:
gelsedine, Gelsedine

External chemical identifiers:
CID:CID_251002

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Chemical structure information

SMILES:
CCC1NC2C3C1CC(C1(C2)c2ccccc2N(C1=O)OC)OC3

InChI:
InChI=1S/C19H24N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,14-15,17,20H,3,8-10H2,1-2H3

InChIKey:
LDBVYQSHIPCQPT-UHFFFAOYSA-N

DeepSMILES:
CCCNCCC5CCCC7)cccccc6NC9=O))OC))))))))))OC6

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

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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 Classifier Class: Aspidosperma type

NP-Likeness score: 2.512

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Chemical structure download