Summary
IMPPAT Phytochemical identifier: IMPHY001547
Phytochemical name: Neocephaeline
Synonymous chemical names:neocephaeline
External chemical identifiers:CID:15484573, ZINC:ZINC000085665114
Chemical structure information
SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1c(O)c(cc2)OC)cc(c(c3)OC)OCInChI:
InChI=1S/C28H38N2O4/c1-5-17-16-30-11-9-19-14-25(33-3)26(34-4)15-21(19)23(30)13-20(17)12-22-27-18(8-10-29-22)6-7-24(32-2)28(27)31/h6-7,14-15,17,20,22-23,29,31H,5,8-13,16H2,1-4H3/t17-,20-,22+,23-/m0/s1InChIKey:
VGVMWYKSFWBRKQ-BPCBYJRWSA-NDeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6cO)ccc6))OC))))))))))))))cccc6)OC)))OCFunctional groups:
CN(C)C, CNC, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Quinolizidines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids
NP-Likeness score: 1.231
Chemical structure download
