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Drug-Target Interaction

Drug

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PubChem ID:5144
Structure:
Synonyms:
(Allyldioxy)benzene methylene ether
1,2-(Methylenedioxy)-4-allylbenzene
1,2-Methylenedioxy-4-allylbenzene
1,3-Benzodioxole, 5-(2-propen-1-yl)-
1,3-Benzodioxole, 5-(2-propenyl)-
1,3-Benzodioxole, 5-allyl-
1-Allyl-3,4-(methylenedioxy)benzene
1-Allyl-3,4-methylenedioxybenzene
1-ALLYL-3,4-METHYLIDENEDIOXYBENZENE
1406-55-9
3,4-(Methylenedioxy)allylbenzene
3,4-methylenedioxy-allylbenzene
3-Allyl-1,2-(methylenedioxy)benzene
4 Allyl 1,2 methylenedioxybenzene
4-Allyl-1,2-(methylened ioxy)-benzene
4-Allyl-1,2-(methylenedioxy)-benzene
4-Allyl-1,2-(methylenedioxy)benzene
4-Allyl-1,2-methylenedioxybenzene
4-Allyl-1,2-methylenedioxybenzenes
4-Allyl-procatecol
4-allylcatechol methylene ether
4-Allylpyrocatechol
4-Allylpyrocatechol formaldehyde acetal
4-allylpyrocatechol methylene ether
5-(2-Propenyl)-1,3-benzodioxole
5-19-01-00553 (Beilstein Handbook Reference)
5-allyl-1,3-benzodiox ole
5-Allyl-1,3-benzodioxole
5-prop-2-enyl-1,3-benzodioxole
8022-92-2
94-59-7
AC1L1JP9
AI3-00514
Allylcatechol methylene ether
Allyldioxybenzene methylene ether
Allylpyrocatechol methylene ether
Benzene, 1,2-methylenedioxy-4-allyl-
Benzene, 4-allyl-1,2-(methylenedioxy)-
BENZENE,1-ALLYL,3,4-METHYLENEDIOXY SAFROLE
BENZENE,1-ALLYL,3,4-METHYLENEDIOXY SAFROLE
Benzodioxole, 5-(2-propenyl)-
BRN 0136380
BSPBio_002810
C10490
Caswell No. 729
CCRIS 553
CHEMBL242273
D012451
DivK1c_001022
EINECS 202-345-4
EPA Pesticide Chemical Code 097901
HMS1922E22
HMS503M05
HSDB 2653
IDI1_001022
KBio1_001022
KBio2_001926
KBio2_004494
KBio2_007062
KBio3_002030
KBioGR_002319
KBioSS_001926
LS-1965
m-Allylpyrocatechin methylene ether
MLS001056251
NCGC00091122-01
NCGC00091122-02
NCGC00091122-03
NCGC00091122-04
NCGC00091122-05
NCGC00091122-06
NINDS_001022
NSC 11831
NSC11831
RCRA waste no. U203
RCRA waste number U203
Rhyuno
Rhyuno oil
S9652_SIGMA
Safrene
Safrol
Safrole
Safrole MF
Safroles
Safrols
Sassafras
SDCCGMLS-0066708.P001
Shikimol
Shikimole
Shikimols
Shikomol
SMR001216599
SPBio_000850
SPECTRUM1503620
Spectrum2_000775
Spectrum3_001105
Spectrum4_001939
Spectrum5_000843
Spectrum_001446
ST50406117
ST5406117
WLN: T56 BO DO CHJ G2U1
ZINC00002050
[1,2-(Methylenedioxy)-4-allyl]benzene

Target

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Uniprot ID:CP3A4_HUMAN
Synonyms:
Albendazole monooxygenase
Albendazole sulfoxidase
CYPIIIA3
CYPIIIA4
Cytochrome P450 3A3
Cytochrome P450 3A4
HLp
NF-25
Nifedipine oxidase
P450-PCN1
Quinine 3-monooxygenase
Taurochenodeoxycholate 6-alpha-hydroxylase
EC-Numbers:1.14.13.32
1.14.13.67
1.14.13.97
Organism:Homo sapiens
Human
PDB IDs:1TQN 1W0E 1W0F 1W0G 2J0D 2V0M
Structure:
2V0M

Binding Affinities:

Ki: Kd:Ic 50:Ec50/Ic50:
----

References:

15778010
Inhibition of human cytochrome P450 enzymes by the natural hepatotoxin safrole.. Yune-Fang Ueng; Chih-Hang Hsieh; Ming-Jaw Don (2005) Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association display abstract
The hepatotoxin, safrole is a methylenedioxy phenyl compound, found in sassafras oil and certain other essential oils. Recombinant cytochrome P450 (CYP, P450) and human liver microsomes were studied to investigate the selective inhibitory effects of safrole on human P450 enzymes and the mechanisms of action. Using Escherichia coli-expressed human P450, our results demonstrated that safrole was a non-selective inhibitor of CYP1A2, CYP2A6, CYP2D6, CYP2E1, and CYP3A4 in the IC(50) order CYP2E1 < CYP1A2 < CYP2A6 < CYP3A4 < CYP2D6. Safrole strongly inhibited CYP1A2, CYP2A6, and CYP2E1 activities with IC(50) values less than 20 microM. Safrole caused competitive, non-competitive, and non-competitive inhibition of CYP1A2, CYP2A6 and CYP2E1 activities, respectively. The inhibitor constants were in the order CYP1A2 < CYP2E1 < CYP2A6. In human liver microsomes, 50 microM safrole strongly inhibited 7-ethoxyresorufin O-deethylation, coumarin hydroxylation, and chlorzoxazone hydroxylation activities. These results revealed that safrole was a potent inhibitor of human CYP1A2, CYP2A6, and CYP2E1. With relatively less potency, CYP2D6 and CYP3A4 were also inhibited.