Summary

IMPPAT Phytochemical identifier: IMPHY005287

Phytochemical name: 10-Demethylcephaeline

Synonymous chemical names:
10-demethylcephaeline, 10-o-emethylcephaeline

External chemical identifiers:
CID:185699, ZINC:ZINC000031502618

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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)O

InChI:
InChI=1S/C27H36N2O4/c1-4-16-15-29-8-6-18-12-26(32-2)25(31)13-21(18)23(29)10-19(16)9-22-20-14-27(33-3)24(30)11-17(20)5-7-28-22/h11-14,16,19,22-23,28,30-31H,4-10,15H2,1-3H3/t16-,19-,22+,23-/m0/s1

InChIKey:
QBNRQKFLWJOWBD-IKPGRFEGSA-N

DeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))O

Functional groups:
CN(C)C, CNC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC2CC1CCN2CCc3ccccc3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Emetine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.335

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Chemical structure download