Summary
IMPPAT Phytochemical identifier: IMPHY003663
Phytochemical name: Cephaeline
Synonymous chemical names:cephaeline
External chemical identifiers:CID:442195, ChEMBL:CHEMBL255708, ChEBI:3533, ZINC:ZINC000003871989, FDASRS:QA971541A1, SureChEMBL:SCHEMBL181711, MolPort-001-742-665
Chemical structure information
SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OCInChI:
InChI=1S/C28H38N2O4/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/h12-15,17,20,23-24,29,31H,5-11,16H2,1-4H3/t17-,20-,23+,24-/m0/s1InChIKey:
DTGZHCFJNDAHEN-OZEXIGSWSA-NDeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6ccOC))cc6)O))))))))))))))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: Alkaloids and derivativesClassyFire Class: Emetine alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids
NP-Likeness score: 1.219
Chemical structure download
