Summary

IMPPAT Phytochemical identifier: IMPHY011493

Phytochemical name: Nantenine

Synonymous chemical names:
domesticine methyl ether, nantenine

External chemical identifiers:
CID:197001, ChEMBL:CHEMBL179440, ChEBI:68992, ZINC:ZINC000000338136, FDASRS:XE0AU8C122, SureChEMBL:SCHEMBL1254592

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C[C@@H]3N(CC2)C

InChI:
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17(22-2)20(23-3)19-13-9-16-15(24-10-25-16)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1

InChIKey:
WSVWKHTVFGTTKJ-AWEZNQCLSA-N

DeepSMILES:
COccOC))cccc6-cccOCOc5cc9C[C@@H]%13NCC%17))C

Functional groups:
CN(C)C, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c1)-c1cc4c(cc1CC3NCC2)OCO4

Scaffold Graph/Node level:
C1CC2CCNC3CC4CC5OCOC5CC4C(C1)C23

Scaffold Graph level:
C1CC2CC3CC4CCCC5CCCC(C3CC2C1)C54

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.385

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Chemical structure download