CypComp Database: Showing CypComp Card for CC01864: NNK (CypBoM Training Set)

Record Information

Version

1.0

Creation Date

2019-07-14 16:35:21 UTC

Last Updated

2019-10-01 21:40:55 UTC

CypComp ID

CC01864

Compound Information

Name

NNK

Structure Image

InChIKey

FLAQQSHRLBFIEZ-UHFFFAOYSA-N

PubChem ID

CypCompound Information

Set

CypBoM Training Set

Bonds of Metabolism (BoMs)

CYP1A2	CYP2A6	CYP2B6	CYP2C8	CYP2C9	CYP2C19	CYP2D6	CYP2E1	CYP3A4
<11,12;Cleavage;R1> <11,H;Oxidation;R1> <13,H;Hydroxylation;R2> <13,12;Cleavage;R2> <12,11;Cleavage;R2> <7,8;Cleavage;R3>	<11,12;Cleavage;R1> <11,H;Oxidation;R1> <13,H;Hydroxylation;R2> <13,12;Cleavage;R2> <12,11;Cleavage;R2> <3,N;N-Oxidation;R3>	Not Available	<11,12;Cleavage;R1> <11,H;Oxidation;R1> <13,H;Hydroxylation;R2> <13,12;Cleavage;R2> <12,11;Cleavage;R2> <3,N;N-Oxidation;R3>	<3,N;N-Oxidation;R1>	Not Available	<3,N;N-Oxidation;R1>	<11,12;Cleavage;R1> <11,H;Oxidation;R1> <13,H;Hydroxylation;R2> <13,12;Cleavage;R2> <12,11;Cleavage;R2> <3,N;N-Oxidation;R3>	<11,12;Cleavage;R1> <11,H;Oxidation;R1> <3,N;N-Oxidation;R2>

References

Staretz ME, Murphy SE, Patten CJ, Nunes MG, Koehl W, Amin S, Koenig LA, Guengerich FP, Hecht SS: Comparative metabolism of the tobacco-related carcinogens benzo[a]pyrene, 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone, 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanol, and N'- nitrosonornicotine in human hepatic microsomes. Drug Metab Dispos. 1997 Feb;25(2):154-62. [PubMed:9029045 ]
Smith TJ, Guo Z, Guengerich FP, Yang CS: Metabolism of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (NNK) by human cytochrome P450 1A2 and its inhibition by phenethyl isothiocyanate. Carcinogenesis. 1996 Apr;17(4):809-13. doi: 10.1093/carcin/17.4.809. [PubMed:8625495 ]
Smith TJ, Guo Z, Gonzalez FJ, Guengerich FP, Stoner GD, Yang CS: Metabolism of 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone in human lung and liver microsomes and cytochromes P-450 expressed in hepatoma cells. Cancer Res. 1992 Apr 1;52(7):1757-63. [PubMed:1312898 ]

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