Summary

IMPPAT Phytochemical identifier: IMPHY003136

Phytochemical name: Oxonantenine

Synonymous chemical names:
oxonantenine

External chemical identifiers:
CID:3084224, ChEMBL:CHEMBL1270949, ChEBI:70651

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1-c1cc4OCOc4cc1C(=O)c3ncc2

InChI:
InChI=1S/C19H13NO5/c1-22-14-5-9-3-4-20-17-15(9)16(19(14)23-2)10-6-12-13(25-8-24-12)7-11(10)18(17)21/h3-7H,8H2,1-2H3

InChIKey:
NFDVJYPMLVMXRR-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6-cccOCOc5cc9C=O)c%13ncc%17

Functional groups:
c1cOCO1, cC(c)=O, cOC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2cc3c(cc2-c2cccc4ccnc1c24)OCO3

Scaffold Graph/Node level:
OC1C2CC3OCOC3CC2C2CCCC3CCNC1C32

Scaffold Graph level:
CC1C2CC3CCCC3CC2C2CCCC3CCCC1C32

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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: 1.068

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Chemical structure download