Summary
SMILES: OC(=O)C(=O)O.CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OCInChI: InChI=1S/C28H36N2O4.C2H2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23;3-1(4)2(5)6/h12-15,17,20,24,31H,5-11,16H2,1-4H3;(H,3,4)(H,5,6)/t17-,20-,24-;/m0./s1InChIKey: LDPBSCQIEPAWML-TWAIVCOHSA-N
DeepSMILES: OC=O)C=O)O.CC[C@H]CNCCcc[C@@H]6C[C@@H]%10CC=NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC
Scaffold Graph/Node/Bond level: c1ccc2c(c1)CCN=C2CC1CCN2CCc3ccccc3C2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1
Scaffold Graph level: C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1
Functional groups: CN(C)C; O=C(O)C(=O)O; cC(C)=NC; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Emetine alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids
Synonymous chemical names:psychotrine dihydrogen oxalate
External chemical identifiers:CID:65379
Chemical structure download