Summary
SMILES: OC/C=C/1C[N+]2([O-])CC[C@@]34[C@@H]2C[C@@H]1C1=CCC(=O)N([C@H]31)c1c4cc(c(c1)OC)OCInChI: InChI=1S/C23H26N2O5/c1-29-18-10-16-17(11-19(18)30-2)24-21(27)4-3-14-15-9-20-23(16,22(14)24)6-7-25(20,28)12-13(15)5-8-26/h3,5,10-11,15,20,22,26H,4,6-9,12H2,1-2H3/b13-5+/t15-,20-,22-,23+,25?/m0/s1InChIKey: ICEFLCNOUJCINW-BTIZJQTCSA-N
DeepSMILES: OC/C=CC[N+][O-])CC[C@@][C@@H]5C[C@@H]9C=CCC=O)N[C@H]%106)cc%11cccc6)OC)))OC
Scaffold Graph/Node/Bond level: C=C1C[NH+]2CCC34c5ccccc5N5C(=O)CC=C(C1CC23)C54
Scaffold Graph/Node level: CC1CN2CCC34C5CCCCC5N5C(O)CCC(C1CC23)C54
Scaffold Graph level: CC1CC2CCC34C2CC1C1CCC(C)C(C2CCCCC23)C14
Functional groups: C/C=C(C)C; CC=C(C)C; CO; C[N+](C)(C)[O-]; cN(C)C(C)=O; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Strychnos alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Aspidosperma-Iboga hybrid type (Vinca alkaloids)
Synonymous chemical names:isobrucine n-oxide, isobrucine-n-oxide
External chemical identifiers:CID:101532797; ZINC:ZINC000085509269
Chemical structure download