Summary
IMPPAT Phytochemical identifier: IMPHY007002
Phytochemical name: Strychnine N-oxide
Synonymous chemical names:genostrychnine, strychnine n-oxide
External chemical identifiers:CID:73393, ChEMBL:CHEMBL138585, ChEBI:132703, ZINC:ZINC000004214344, FDASRS:774C760V46
Chemical structure information
SMILES:
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N+]([C@H]1C4)(C3)[O-]InChI:
InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1InChIKey:
ADTDBAKUQAKBGZ-VXJIXCKJSA-NDeepSMILES:
O=CC[C@@H]OCC=C[C@H][C@@H]7[C@@H]N%11cccccc6[C@@]9CC[N+][C@H]5C%16))C%16)[O-]Functional groups:
CC=C(C)C, COC, C[N+](C)(C)[O-], cN(C)C(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CC2OCC=C3C[NH+]4CCC56c7ccccc7N1C5C2C3CC46Scaffold Graph/Node level:
OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46Scaffold Graph level:
CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Strychnos alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Strychnos type, Aspidosperma-Iboga hybrid type (Vinca alkaloids)
NP-Likeness score: 3.239
Chemical structure download