Summary

IMPPAT Phytochemical identifier: IMPHY002747

Phytochemical name: (12S)-19-methoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(19),2,4(8),9,16(20),17-hexaene

Synonymous chemical names:
(+)-nornantenine

External chemical identifiers:
CID:101426479

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Chemical structure information

SMILES:
COc1ccc2c3c1-c1cc4OCOc4cc1C[C@@H]3NCC2

InChI:
InChI=1S/C18H17NO3/c1-20-14-3-2-10-4-5-19-13-6-11-7-15-16(22-9-21-15)8-12(11)18(14)17(10)13/h2-3,7-8,13,19H,4-6,9H2,1H3/t13-/m0/s1

InChIKey:
NFWDLTXFQMWIDQ-ZDUSSCGKSA-N

DeepSMILES:
COcccccc6-cccOCOc5cc9C[C@@H]%13NCC%17

Functional groups:
CNC, 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: 1.622

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Chemical structure download