PCIDB

KNApSAcK Metabolite C00002753

Metabolite

KNApSAcK Entry

id C00002753
Name Isosafrole
CAS RN 120-58-1
Standard InChI InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
Standard InChI (Main Layer) InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3

Cluster

Phytochemical cluster
KCF-S cluster No. 3773

Link

ChEMBL

By standard InChI CHEMBL487603
By standard InChI Main Layer CHEMBL487603

KEGG

By LinkDB C10472

CTD

By CAS RN C015959

Human Protein / Gene in interaction

10 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
Q9UIF8 Bromodomain adjacent to zinc finger domain protein 2B Unclassified protein CHEMBL487603 CHEMBL1738312 (1)
0 / 0
Q03181 Peroxisome proliferator-activated receptor delta NR1C2 CHEMBL487603 CHEMBL1794524 (1)
0 / 0
Q13315 Serine-protein kinase ATM Atypical serine/threonine protein kinase PIKK subfamily CHEMBL487603 CHEMBL1614153 (1)
1 / 4
P08183 Multidrug resistance protein 1 drug CHEMBL487603 CHEMBL2076253 (1)
1 / 0
P11308 Transcriptional regulator ERG Unclassified protein CHEMBL487603 CHEMBL2114924 (1)
1 / 2
Q96RI1 Bile acid receptor NR1H4 CHEMBL487603 CHEMBL1794415 (1)
0 / 0
P51449 Nuclear receptor ROR-gamma Nuclear hormone receptor subfamily 1 group F member 3 CHEMBL487603 CHEMBL2114842 (1)
0 / 0
P08684 Cytochrome P450 3A4 Cytochrome P450 3A4 CHEMBL487603 CHEMBL1614108 (1) CHEMBL1613886 (1)
0 / 1
Q16236 Nuclear factor erythroid 2-related factor 2 Unclassified protein CHEMBL487603 CHEMBL2114890 (1)
0 / 0
P10275 Androgen receptor NR3C4 CHEMBL487603 CHEMBL1794560 (1)
3 / 4

CTD interaction (2)

compound gene gene name gene description interaction interaction type form reference
pmid
C015959 5243 ABCB1
ABC20
CD243
CLCS
GP170
MDR1
P-GP
PGY1
ATP-binding cassette, sub-family B (MDR/TAP), member 1 (EC:3.6.3.44) isosafrole results in increased expression of ABCB1 protein increases expression
protein 8632764
C015959 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) isosafrole results in increased expression of CYP3A4 protein increases expression
protein 8632764

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (6)

OMIM preferred title UniProt
#300068 Androgen insensitivity syndrome; ais P10275
#312300 Androgen insensitivity, partial; pais P10275
#208900 Ataxia-telangiectasia; at Q13315
#612219 Ewing sarcoma; es P11308
#612244 Inflammatory bowel disease 13; ibd13 P08183
#313200 Spinal and bulbar muscular atrophy, x-linked 1; smax1 P10275

KEGG DISEASE (10)

KEGG disease name UniProt
H00036 Osteosarcoma P08684 (marker)
H00024 Prostate cancer P10275 (related)
P11308 (related)
H00062 Spinal and bulbar muscular atrophy (SBMA) P10275 (related)
H00608 46,XY disorders of sex development (Disorders in androgen synthesis or action) P10275 (related)
H00609 46,XY disorders of sex development (Other) P10275 (related)
H00035 Ewing's sarcoma P11308 (related)
H00005 Chronic lymphocytic leukemia (CLL) Q13315 (related)
H00064 Ataxia telangiectasia (AT) Q13315 (related)
H00094 DNA repair defects Q13315 (related)
H00848 Ataxia with ocular apraxia (AOA) Q13315 (related)