Summary

IMPPAT Phytochemical identifier: IMPHY001390

Phytochemical name: Gelsemoxonine

Synonymous chemical names:
gelsemoxonine

External chemical identifiers:
CID:44583831, ChEMBL:CHEMBL524079, ZINC:ZINC000040975655

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Chemical structure information

SMILES:
CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N[C@@]3([C@H]([C@H]2OC[C@H]13)O)C(=O)CC

InChI:
InChI=1S/C19H22N2O5/c1-3-14(22)19-11-9-26-16(15(19)23)18(8-12(11)20-19)10-6-4-5-7-13(10)21(25-2)17(18)24/h4-7,11-12,15-16,20,23H,3,8-9H2,1-2H3/t11-,12+,15+,16-,18+,19-/m1/s1

InChIKey:
KCKQVEIIPULRFW-SAAOQMMJSA-N

DeepSMILES:
CONcccccc6[C@@]C9=O))C[C@@H]N[C@@][C@H][C@H]7OC[C@H]86))))O))C=O)CC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CC1NC3CC2OCC31

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CC1NC3CC2OCC31

Scaffold Graph level:
CC1CC2CCCCC2C12CC1CC3CC2CCC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Strychnos type

NP-Likeness score: 2.417

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Chemical structure download