Summary

IMPPAT Phytochemical identifier: IMPHY014004

Phytochemical name: Alkaloid C, from Gelsemium sempervirens

Synonymous chemical names:
14-oh-gelsemicine

External chemical identifiers:
CID:597741

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Chemical structure information

SMILES:
CCC1NC2C3C1C(O)C(C1(C2)c2ccc(cc2N(C1=O)OC)OC)OC3

InChI:
InChI=1S/C20H26N2O5/c1-4-13-16-11-9-27-18(17(16)23)20(8-14(11)21-13)12-6-5-10(25-2)7-15(12)22(26-3)19(20)24/h5-7,11,13-14,16-18,21,23H,4,8-9H2,1-3H3

InChIKey:
CWXVIZDGZSQOSO-UHFFFAOYSA-N

DeepSMILES:
CCCNCCC5CO)CCC7)cccccc6NC9=O))OC)))))OC)))))))OC6

Functional groups:
CNC, CO, COC, cN(OC)C(C)=O, 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-Likeness score: 2.407

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Chemical structure download