Summary
SMILES: COc1ccc2c(c1)NC1=C(C[C@]3([C@H]4[C@@]21CCN4CC1C3O1)CC)C(=O)OCInChI: InChI=1S/C22H26N2O4/c1-4-21-10-13(19(25)27-3)17-22(14-6-5-12(26-2)9-15(14)23-17)7-8-24(20(21)22)11-16-18(21)28-16/h5-6,9,16,18,20,23H,4,7-8,10-11H2,1-3H3/t16?,18?,20-,21+,22-/m0/s1InChIKey: YKTXUUJZENEUGL-MKHRZCKRSA-N
DeepSMILES: COcccccc6)NC=CC[C@][C@H][C@@]96CCN5CCC9O3)))))))))CC))))C=O)OC
Scaffold Graph/Node/Bond level: C1=C2Nc3ccccc3C23CCN2CC4OC4C(C1)C23
Scaffold Graph/Node level: C1CCC2C(C1)NC1CCC3C4OC4CN4CCC12C34
Scaffold Graph level: C1CCC2C(C1)CC1CCC3C4CC4CC4CCC12C43
Functional groups: CC1OC1C; CN(C)C; cNC(C)=C(C)C(=O)OC; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Aspidospermatan-type alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Aspidosperma type
Synonymous chemical names:lochnerinine, lochneririne
External chemical identifiers:CID:443417; ChEBI:6511; SureChEMBL:SCHEMBL4143036
Chemical structure download