Summary

IMPPAT Phytochemical identifier: IMPHY003652

Phytochemical name: Emetan-6'-ol, 7',10,11-trimethoxy-, (1'beta)-

Synonymous chemical names:
isocephaeline

External chemical identifiers:
CID:12302705, ChEMBL:CHEMBL486005, ZINC:ZINC000015150944

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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)OC

InChI:
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/s1

InChIKey:
DTGZHCFJNDAHEN-IAUHIMIASA-N

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

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, Terpenoid tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.219

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Chemical structure download