Summary

IMPPAT Phytochemical identifier: IMPHY014496

Phytochemical name: (-)-8-Oxocanadine

Synonymous chemical names:
(-)-8-oxocanadine

External chemical identifiers:
CID:86572845

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Chemical structure information

SMILES:
O=C1N2CCc3c(C2Cc2c1c(O)c(cc2)O)cc1c(c3)OCO1

InChI:
InChI=1S/C18H15NO5/c20-13-2-1-10-5-12-11-7-15-14(23-8-24-15)6-9(11)3-4-19(12)18(22)16(10)17(13)21/h1-2,6-7,12,20-21H,3-5,8H2

InChIKey:
GKJXQIXFMHLUCW-UHFFFAOYSA-N

DeepSMILES:
O=CNCCccC6Ccc%10cO)ccc6))O)))))))cccc6)OCO5

Functional groups:
c1cOCO1, cC(=O)N(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2CC2c3cc4c(cc3CCN12)OCO4

Scaffold Graph/Node level:
OC1C2CCCCC2CC2C3CC4OCOC4CC3CCN12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CC4CCCC4CC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Protoberberine alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Protoberberine alkaloids

NP-Likeness score: 1.267

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Chemical structure download