PCIDB

KNApSAcK Metabolite C00002771

Metabolite

KNApSAcK Entry

id C00002771
Name Safrole
CAS RN 94-59-7
Standard InChI InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
Standard InChI (Main Layer) InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

Cluster

Phytochemical cluster
KCF-S cluster No. 3773

Link

ChEMBL

By standard InChI CHEMBL242273
By standard InChI Main Layer CHEMBL242273

KEGG

By LinkDB C10490

CTD

By CAS RN D012451

Human Protein / Gene in interaction

91 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P10635 Cytochrome P450 2D6 Cytochrome P450 2D6 CHEMBL242273 CHEMBL1909136 (2)
1 / 0
P21728 D(1A) dopamine receptor Dopamine receptor CHEMBL242273 CHEMBL1909139 (2)
0 / 0
P35354 Prostaglandin G/H synthase 2 Oxidoreductase CHEMBL242273 CHEMBL1909131 (2)
0 / 3
Q12809 Potassium voltage-gated channel subfamily H member 2 KCNH, Kv10-12.x (Ether-a-go-go) CHEMBL242273 CHEMBL1909190 (2)
2 / 2
P08246 Neutrophil elastase S1A CHEMBL242273 CHEMBL1909195 (2)
2 / 1
P33765 Adenosine receptor A3 Adenosine receptor CHEMBL242273 CHEMBL1909215 (2)
0 / 0
Q16539 Mitogen-activated protein kinase 14 p38 CHEMBL242273 CHEMBL1909201 (2)
0 / 0
P49146 Neuropeptide Y receptor type 2 Neuropeptide Y receptor CHEMBL242273 CHEMBL1909176 (2)
0 / 0
P29466 Caspase-1 C14 CHEMBL242273 CHEMBL1909193 (2)
0 / 0
P17252 Protein kinase C alpha type Alpha CHEMBL242273 CHEMBL1909198 (2)
0 / 0
P27361 Mitogen-activated protein kinase 3 Erk CHEMBL242273 CHEMBL1909199 (2)
0 / 0
P14780 Matrix metalloproteinase-9 M10A CHEMBL242273 CHEMBL1909197 (2)
2 / 2
P00918 Carbonic anhydrase 2 Lyase CHEMBL242273 CHEMBL1909123 (2)
1 / 2
P07550 Beta-2 adrenergic receptor Adrenergic receptor CHEMBL242273 CHEMBL1909092 (2)
0 / 1
P21397 Amine oxidase [flavin-containing] A Oxidoreductase CHEMBL242273 CHEMBL1909169 (2)
1 / 1
P25021 Histamine H2 receptor Histamine receptor CHEMBL242273 CHEMBL1909157 (2)
0 / 0
P35367 Histamine H1 receptor Histamine receptor CHEMBL242273 CHEMBL1909156 (2)
0 / 0
Q01959 Sodium-dependent dopamine transporter Dopamine CHEMBL242273 CHEMBL1909143 (2)
1 / 0
P08912 Muscarinic acetylcholine receptor M5 Acetylcholine receptor CHEMBL242273 CHEMBL1909174 (2)
0 / 0
P18825 Alpha-2C adrenergic receptor Adrenergic receptor CHEMBL242273 CHEMBL1909090 (2)
0 / 0
P13945 Beta-3 adrenergic receptor Adrenergic receptor CHEMBL242273 CHEMBL1909093 (2)
0 / 0
P25024 C-X-C chemokine receptor type 1 CXC chemokine receptor CHEMBL242273 CHEMBL1909127 (2)
0 / 0
P06241 Tyrosine-protein kinase Fyn Src CHEMBL242273 CHEMBL1909204 (2)
0 / 0
Q08209 Serine/threonine-protein phosphatase 2B catalytic subunit alpha isoform Ser_Thr CHEMBL242273 CHEMBL1909202 (2)
0 / 0
P11712 Cytochrome P450 2C9 Cytochrome P450 2C9 CHEMBL242273 CHEMBL1909135 (2)
0 / 1
P00533 Epidermal growth factor receptor TK tyrosine-protein kinase EGFR subfamily CHEMBL242273 CHEMBL1909203 (2)
1 / 11
P14416 D(2) dopamine receptor Dopamine receptor CHEMBL242273 CHEMBL1909140 (2)
2 / 0
P23219 Prostaglandin G/H synthase 1 Oxidoreductase CHEMBL242273 CHEMBL1909130 (2)
0 / 0
P37288 Vasopressin V1a receptor Vasopressin and oxytocin receptor CHEMBL242273 CHEMBL1909120 (2)
0 / 0
P41145 Kappa-type opioid receptor Opioid receptor CHEMBL242273 CHEMBL1909181 (2)
0 / 0
Q9Y271 Cysteinyl leukotriene receptor 1 Leukotriene receptor CHEMBL242273 CHEMBL1909164 (2)
0 / 0
P29274 Adenosine receptor A2a Adenosine receptor CHEMBL242273 CHEMBL1909214 (2)
0 / 0
P25929 Neuropeptide Y receptor type 1 Neuropeptide Y receptor CHEMBL242273 CHEMBL1909175 (2)
0 / 0
P50052 Type-2 angiotensin II receptor Angiotensin receptor CHEMBL242273 CHEMBL1909096 (2)
1 / 1
P17948 Vascular endothelial growth factor receptor 1 Vegfr CHEMBL242273 CHEMBL1909118 (2)
0 / 0
P41968 Melanocortin receptor 3 Melanocortin receptor CHEMBL242273 CHEMBL1909166 (2)
1 / 0
P11509 Cytochrome P450 2A6 Cytochrome P450 2A6 CHEMBL242273 CHEMBL1909133 (2)
0 / 0
P04035 3-hydroxy-3-methylglutaryl-coenzyme A reductase Oxidoreductase CHEMBL242273 CHEMBL1909158 (2)
0 / 0
P08913 Alpha-2A adrenergic receptor Adrenergic receptor CHEMBL242273 CHEMBL1909088 (2)
0 / 0
P21917 D(4) dopamine receptor Dopamine receptor CHEMBL242273 CHEMBL1909142 (2)
0 / 0
P30988 Calcitonin receptor Calcitonin receptor CHEMBL242273 CHEMBL1909101 (2)
0 / 0
P35462 D(3) dopamine receptor Dopamine receptor CHEMBL242273 CHEMBL1909141 (2)
1 / 0
P41143 Delta-type opioid receptor Opioid receptor CHEMBL242273 CHEMBL1909180 (2)
0 / 0
Q92731 Estrogen receptor beta NR3A2 CHEMBL242273 CHEMBL1909146 (2)
0 / 1
P41595 5-hydroxytryptamine receptor 2B Serotonin receptor CHEMBL242273 CHEMBL1909104 (2)
0 / 0
P25101 Endothelin-1 receptor Endothelin receptor CHEMBL242273 CHEMBL1909144 (2)
0 / 0
P30411 B2 bradykinin receptor Bradykinin receptor CHEMBL242273 CHEMBL1909100 (2)
0 / 0
P32245 Melanocortin receptor 4 Melanocortin receptor CHEMBL242273 CHEMBL1909167 (2)
1 / 0
P32238 Cholecystokinin receptor type A Cholecystokinin receptor CHEMBL242273 CHEMBL1909129 (2)
0 / 0
P08311 Cathepsin G S1A CHEMBL242273 CHEMBL1909194 (2)
0 / 0
Q99720 Sigma non-opioid intracellular receptor 1 Membrane receptor CHEMBL242273 CHEMBL1909110 (2)
1 / 0
P03956 Interstitial collagenase M10A CHEMBL242273 CHEMBL1909196 (2)
0 / 1
P32241 Vasoactive intestinal polypeptide receptor 1 Vasoactive intestinal peptide receptor CHEMBL242273 CHEMBL1909119 (2)
0 / 0
P04150 Glucocorticoid receptor NR3C1 CHEMBL242273 CHEMBL1794456 (1) CHEMBL1909150 (2)
0 / 1
P08172 Muscarinic acetylcholine receptor M2 Acetylcholine receptor CHEMBL242273 CHEMBL1909171 (2)
2 / 0
P11229 Muscarinic acetylcholine receptor M1 Acetylcholine receptor CHEMBL242273 CHEMBL1909170 (2)
0 / 0
P21554 Cannabinoid receptor 1 Cannabinoid receptor CHEMBL242273 CHEMBL1909122 (2)
0 / 0
P31645 Sodium-dependent serotonin transporter Serotonin CHEMBL242273 CHEMBL1909109 (2)
2 / 0
P04626 Receptor tyrosine-protein kinase erbB-2 TK tyrosine-protein kinase EGFR subfamily CHEMBL242273 CHEMBL1909205 (2)
5 / 10
P20309 Muscarinic acetylcholine receptor M3 Acetylcholine receptor CHEMBL242273 CHEMBL1909172 (2)
1 / 0
P21452 Substance-K receptor Neurokinin receptor CHEMBL242273 CHEMBL1909114 (2)
0 / 0
P51679 C-C chemokine receptor type 4 CC chemokine receptor CHEMBL242273 CHEMBL1909125 (2)
0 / 0
P51681 C-C chemokine receptor type 5 CC chemokine receptor CHEMBL242273 CHEMBL1909126 (2)
3 / 0
P50406 5-hydroxytryptamine receptor 6 Serotonin receptor CHEMBL242273 CHEMBL1909108 (2)
0 / 0
P41597 C-C chemokine receptor type 2 CC chemokine receptor CHEMBL242273 CHEMBL1909124 (2)
1 / 0
P28482 Mitogen-activated protein kinase 1 Erk CHEMBL242273 CHEMBL1909200 (2)
0 / 0
P08575 Receptor-type tyrosine-protein phosphatase C Enzyme CHEMBL242273 CHEMBL1909207 (2)
2 / 1
P05177 Cytochrome P450 1A2 Cytochrome P450 1A2 CHEMBL242273 CHEMBL1909132 (2)
0 / 0
O76074 cGMP-specific 3',5'-cyclic phosphodiesterase PDE_5A CHEMBL242273 CHEMBL1909186 (2)
0 / 0
P03372 Estrogen receptor NR3A1 CHEMBL242273 CHEMBL1909145 (2)
1 / 1
P08588 Beta-1 adrenergic receptor Adrenergic receptor CHEMBL242273 CHEMBL1909091 (2)
1 / 0
P22303 Acetylcholinesterase Hydrolase CHEMBL242273 CHEMBL1909212 (2)
1 / 0
P28223 5-hydroxytryptamine receptor 2A Serotonin receptor CHEMBL242273 CHEMBL1909211 (2)
0 / 0
P28335 5-hydroxytryptamine receptor 2C Serotonin receptor CHEMBL242273 CHEMBL1909105 (2)
0 / 0
P35372 Mu-type opioid receptor Opioid receptor CHEMBL242273 CHEMBL1909182 (2)
0 / 0
P08173 Muscarinic acetylcholine receptor M4 Acetylcholine receptor CHEMBL242273 CHEMBL1909173 (2)
0 / 0
P25103 Substance-P receptor Neurokinin receptor CHEMBL242273 CHEMBL1909113 (2)
0 / 0
P25105 Platelet-activating factor receptor PAF receptor CHEMBL242273 CHEMBL1909187 (2)
0 / 0
P33032 Melanocortin receptor 5 Melanocortin receptor CHEMBL242273 CHEMBL1909168 (2)
0 / 0
P33261 Cytochrome P450 2C19 Cytochrome P450 2C19 CHEMBL242273 CHEMBL1909134 (2)
1 / 1
P08684 Cytochrome P450 3A4 Cytochrome P450 3A4 CHEMBL242273 CHEMBL1614108 (1) CHEMBL1613886 (1)
CHEMBL1909138 (2)
0 / 1
P05181 Cytochrome P450 2E1 Cytochrome P450 2E1 CHEMBL242273 CHEMBL1909137 (2)
0 / 0
P10636 Microtubule-associated protein tau Unclassified protein CHEMBL242273 CHEMBL1614421 (1)
4 / 3
Q16236 Nuclear factor erythroid 2-related factor 2 Unclassified protein CHEMBL242273 CHEMBL2114890 (1)
0 / 0
P23975 Sodium-dependent noradrenaline transporter Norepinephrine CHEMBL242273 CHEMBL1909094 (2)
1 / 1
P25100 Alpha-1D adrenergic receptor Adrenergic receptor CHEMBL242273 CHEMBL1909087 (2)
0 / 0
P30542 Adenosine receptor A1 Adenosine receptor CHEMBL242273 CHEMBL1909213 (2)
0 / 0
P18089 Alpha-2B adrenergic receptor Adrenergic receptor CHEMBL242273 CHEMBL1909089 (2)
0 / 0
P24557 Thromboxane-A synthase Cytochrome P450 5A1 CHEMBL242273 CHEMBL1909116 (2)
1 / 1
P06239 Tyrosine-protein kinase Lck Src CHEMBL242273 CHEMBL1909206 (2)
0 / 1
P25025 C-X-C chemokine receptor type 2 CXC chemokine receptor CHEMBL242273 CHEMBL1909128 (2)
0 / 0

CTD interaction (17)

compound gene gene name gene description interaction interaction type form reference
pmid
D012451 317 APAF1
APAF-1
CED4
apoptotic peptidase activating factor 1 Safrole results in increased expression of APAF1 protein increases expression
protein 21591240
D012451 581 BAX
BCL2L4
BCL2-associated X protein Safrole results in increased expression of BAX protein increases expression
protein 21591240
D012451 596 BCL2
Bcl-2
PPP1R50
B-cell CLL/lymphoma 2 Safrole results in decreased expression of BCL2 protein decreases expression
protein 21591240
D012451 637 BID
FP497
BH3 interacting domain death agonist Safrole results in increased expression of BID protein increases expression
protein 21591240
D012451 836 CASP3
CPP32
CPP32B
SCA-1
caspase 3, apoptosis-related cysteine peptidase (EC:3.4.22.56) Safrole results in increased activity of CASP3 protein increases activity
protein 21591240
D012451 836 CASP3
CPP32
CPP32B
SCA-1
caspase 3, apoptosis-related cysteine peptidase (EC:3.4.22.56) Safrole results in increased expression of CASP3 mRNA increases expression
mRNA 21591240
D012451 841 CASP8
ALPS2B
CAP4
Casp-8
FLICE
MACH
MCH5
caspase 8, apoptosis-related cysteine peptidase (EC:3.4.22.61) Safrole results in increased expression of CASP8 mRNA increases expression
mRNA 21591240
D012451 842 CASP9
APAF-3
APAF3
ICE-LAP6
MCH6
PPP1R56
caspase 9, apoptosis-related cysteine peptidase (EC:3.4.22.62) Safrole results in increased activity of CASP9 protein increases activity
protein 21591240
D012451 842 CASP9
APAF-3
APAF3
ICE-LAP6
MCH6
PPP1R56
caspase 9, apoptosis-related cysteine peptidase (EC:3.4.22.62) Safrole results in increased expression of CASP9 mRNA increases expression
mRNA 21591240
D012451 54205 CYCS
CYC
HCS
THC4
cytochrome c, somatic Safrole affects the localization of CYCS protein affects localization
protein 21591240
D012451 1544 CYP1A2
CP12
P3-450
P450(PA)
cytochrome P450, family 1, subfamily A, polypeptide 2 (EC:1.14.14.1) Safrole results in decreased activity of CYP1A2 protein decreases activity
protein 15778010
D012451 1548 CYP2A6
CPA6
CYP2A
CYP2A3
CYPIIA6
P450C2A
P450PB
cytochrome P450, family 2, subfamily A, polypeptide 6 (EC:1.14.14.1) Safrole results in decreased activity of CYP2A6 protein decreases activity
protein 15778010
D012451 1565 CYP2D6
CPD6
CYP2D
CYP2D7AP
CYP2D7BP
CYP2D7P2
CYP2D8P2
CYP2DL1
CYPIID6
P450-DB1
P450C2D
P450DB1
cytochrome P450, family 2, subfamily D, polypeptide 6 (EC:1.14.14.1) CYP2D6 protein results in increased metabolism of Safrole increases metabolic processing
protein 20507880
D012451 1565 CYP2D6
CPD6
CYP2D
CYP2D7AP
CYP2D7BP
CYP2D7P2
CYP2D8P2
CYP2DL1
CYPIID6
P450-DB1
P450C2D
P450DB1
cytochrome P450, family 2, subfamily D, polypeptide 6 (EC:1.14.14.1) [CYP2D6 protein results in increased metabolism of Safrole] which results in increased abundance of 1'-hydroxysafrole increases abundance
/ increases metabolic processing
protein 20507880
D012451 1565 CYP2D6
CPD6
CYP2D
CYP2D7AP
CYP2D7BP
CYP2D7P2
CYP2D8P2
CYP2DL1
CYPIID6
P450-DB1
P450C2D
P450DB1
cytochrome P450, family 2, subfamily D, polypeptide 6 (EC:1.14.14.1) Safrole results in decreased activity of CYP2D6 protein decreases activity
protein 15778010
D012451 1571 CYP2E1
CPE1
CYP2E
P450-J
P450C2E
cytochrome P450, family 2, subfamily E, polypeptide 1 (EC:1.14.13.n7) Safrole results in decreased activity of CYP2E1 protein decreases activity
protein 15778010
D012451 1576 CYP3A4
CP33
CP34
CYP3A
CYP3A3
CYPIIIA3
CYPIIIA4
HLP
NF-25
P450C3
P450PCN1
cytochrome P450, family 3, subfamily A, polypeptide 4 (EC:1.14.13.67 1.14.13.97 1.14.13.32 1.14.13.157) Safrole results in decreased activity of CYP3A4 protein decreases activity
protein 15778010

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (40)

OMIM preferred title UniProt
#100100 Abdominal muscles, absence of, with urinary tract abnormality and cryptorchidism P20309
#103780 Alcohol dependence P08172
P14416
P31645
#614373 Amyotrophic lateral sclerosis 16, juvenile; als16 Q99720
#602025 Body mass index quantitative trait locus 9; bmiq9 P41968
#300615 Brunner syndrome P21397
#162800 Cyclic neutropenia P08246
#612522 Diabetes mellitus, insulin-dependent, 22; iddm22 P51681
#609535 Drug metabolism, poor, cyp2c19-related P33261
#608902 Drug metabolism, poor, cyp2d6-related P10635
#615363 Estrogen resistance; estrr P03372
#600274 Frontotemporal dementia; ftd P10636
#613659 Gastric cancer P04626
#137215 Gastric cancer, hereditary diffuse; hdgc P04626
#231095 Ghosal hematodiaphyseal dysplasia; ghdd P24557
#137800 Glioma susceptibility 1; glm1 P04626
#609423 Human immunodeficiency virus type 1, susceptibility to P41597
P51681
#603932 Intervertebral disc disease; idd P14780
#613688 Long qt syndrome 2; lqt2 Q12809
#211980 Lung cancer P00533
P04626
#608516 Major depressive disorder; mdd P08172
%300852 Mental retardation, x-linked 88; mrx88 P50052
#613073 Metaphyseal anadysplasia 2; mandp2 P14780
#126200 Multiple sclerosis, susceptibility to; ms P08575
#159900 Myoclonic dystonia P14416
#202700 Neutropenia, severe congenital, 1, autosomal dominant; scn1 P08246
#601665 Obesity P32245
#164230 Obsessive-compulsive disorder; ocd P31645
#604715 Orthostatic intolerance P23975
#259730 Osteopetrosis, autosomal recessive 3; optb3 P00918
#167000 Ovarian cancer P04626
#260540 Parkinson-dementia syndrome P10636
#613135 Parkinsonism-dystonia, infantile; pkdys Q01959
#172700 Pick disease of brain P10636
#607276 Resting heart rate, variation in P08588
#608971 Severe combined immunodeficiency, autosomal recessive, t cell-negative, b cell-positive, nk cell-positive P08575
#609620 Short qt syndrome 1; sqt1 Q12809
#601104 Supranuclear palsy, progressive, 1; psnp1 P10636
#190300 Tremor, hereditary essential, 1; etm1 P35462
#610379 West nile virus, susceptibility to P51681
#112100 Yt blood group antigen P22303

KEGG DISEASE (34)

KEGG disease name UniProt
H00016 Oral cancer P00533 (related)
P00533 (marker)
H00017 Esophageal cancer P00533 (related)
P35354 (related)
H00018 Gastric cancer P00533 (related)
P04626 (related)
H00022 Bladder cancer P00533 (related)
P04626 (related)
H00028 Choriocarcinoma P00533 (related)
P03956 (related)
P04626 (related)
H00030 Cervical cancer P00533 (related)
P04626 (related)
H00042 Glioma P00533 (related)
P00533 (marker)
H00055 Laryngeal cancer P00533 (related)
P00533 (marker)
H00241 Combined proximal and distal renal tubular acidosis (RTA type 3) P00918 (related)
H00436 Osteopetrosis P00918 (related)
H00026 Endometrial Cancer P03372 (marker)
P04626 (related)
Q92731 (marker)
H00599 46,XX disorders of sex development (Disorders related to androgen excess) P04150 (related)
H00019 Pancreatic cancer P04626 (related)
H00027 Ovarian cancer P04626 (related)
H00031 Breast cancer P04626 (related)
P04626 (marker)
H00046 Cholangiocarcinoma P04626 (related)
P35354 (related)
H00093 Combined immunodeficiencies (CIDs) P06239 (related)
H00079 Asthma P07550 (related)
H00100 Neutropenic disorders P08246 (related)
H00091 T-B+Severe combined immunodeficiencies (SCIDs) P08575 (related)
H00036 Osteosarcoma P08684 (marker)
H00058 Amyotrophic lateral sclerosis (ALS) P10636 (related)
H00077 Progressive supranuclear palsy (PSP) P10636 (related)
H00078 Frontotemporal lobar degeneration (FTLD) P10636 (related)
H01205 Coumarin resistance P11712 (related)
H00025 Penile cancer P14780 (related)
P35354 (related)
H00479 Metaphyseal dysplasias P14780 (related)
H00548 Brunner syndrome P21397 (related)
H01031 Orthostatic intolerance (OI) P23975 (related)
H00490 Diaphyseal dysplasia with anemia (Ghosal) P24557 (related)
H01171 Poor drug metabolism (PM) P33261 (related)
H00480 Non-syndromic X-linked mental retardation P50052 (related)
H00720 Long QT syndrome Q12809 (related)
H00725 Short QT syndrome Q12809 (related)

Diseases related to CTD interactions

5 disease from interactions of metabolites

MeSH disease OMIM compound disease name evidence type reference
pmid
D003877 D012451 Dermatitis, Contact marker/mechanism
1032123
D056486 D012451 Drug-Induced Liver Injury marker/mechanism
22024337
D008113 D012451 Liver Neoplasms marker/mechanism
23074021
D008114 D012451 Liver Neoplasms, Experimental marker/mechanism
20004213
D015431 D012451 Weight Loss marker/mechanism
22024337