PCIDB

KNApSAcK Metabolite C00032761

Metabolite

KNApSAcK Entry

id C00032761
Name Benzyl isothiocyanate / Phenylmethyl isothiocyanate
CAS RN 622-78-6
Standard InChI InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
Standard InChI (Main Layer) InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

Cluster

Phytochemical cluster
KCF-S cluster No. 4432

Link

ChEMBL

By standard InChI CHEMBL55285
By standard InChI Main Layer CHEMBL55285

KEGG

By LinkDB C03098

CTD

By CAS RN C031403

Species

Summary

Plant class

class name count
rosids 1

Family

family name count
Brassicaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Lepidium meyenii Maca 19205 Brassicaceae rosids Viridiplantae

Human Protein / Gene in interaction

8 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P08183 Multidrug resistance protein 1 drug CHEMBL55285 CHEMBL2075619 (1) CHEMBL2076046 (2)
1 / 0
P11473 Vitamin D3 receptor NR1I1 CHEMBL55285 CHEMBL1794311 (1)
2 / 3
P00352 Retinal dehydrogenase 1 Enzyme CHEMBL55285 CHEMBL1614458 (1)
0 / 0
O94782 Ubiquitin carboxyl-terminal hydrolase 1 Enzyme CHEMBL55285 CHEMBL1794467 (1)
0 / 0
Q9Y2Q3 Glutathione S-transferase kappa 1 Enzyme CHEMBL55285 CHEMBL683576 (1) CHEMBL683578 (1)
CHEMBL683580 (1) CHEMBL880099 (1)
CHEMBL683582 (1) CHEMBL685223 (1)
0 / 0
O75762 Transient receptor potential cation channel subfamily A member 1 Unclassified protein CHEMBL55285 CHEMBL1118242 (1) CHEMBL1259374 (1)
CHEMBL1259375 (1) CHEMBL1259376 (1)
CHEMBL1259377 (1)
1 / 0
P15428 15-hydroxyprostaglandin dehydrogenase [NAD(+)] Enzyme CHEMBL55285 CHEMBL1614038 (1)
2 / 2
P08684 Cytochrome P450 3A4 Cytochrome P450 3A4 CHEMBL55285 CHEMBL1614108 (1) CHEMBL1613886 (1)
0 / 1

CTD interaction (13)

compound gene gene name gene description interaction interaction type form reference
pmid
C031403 1026 CDKN1A
CAP20
CDKN1
CIP1
MDA-6
P21
SDI1
WAF1
p21CIP1
cyclin-dependent kinase inhibitor 1A (p21, Cip1) benzyl isothiocyanate results in increased expression of CDKN1A mRNA increases expression
mRNA 17937621
C031403 1647 GADD45A
DDIT1
GADD45
growth arrest and DNA-damage-inducible, alpha benzyl isothiocyanate results in increased expression of GADD45A mRNA increases expression
mRNA 17937621
C031403 2936 GSR
glutathione reductase (EC:1.8.1.7) benzyl isothiocyanate results in decreased activity of GSR protein decreases activity
protein 17937621
C031403 2936 GSR
glutathione reductase (EC:1.8.1.7) NADP affects the reaction [benzyl isothiocyanate results in decreased activity of GSR protein] affects reaction
/ decreases activity
protein 17937621
C031403 2944 GSTM1
GST1
GSTM1-1
GSTM1a-1a
GSTM1b-1b
GTH4
GTM1
H-B
MU
MU-1
glutathione S-transferase mu 1 (EC:2.5.1.18) GSTM1 protein affects the metabolism of benzyl isothiocyanate affects metabolic processing
protein 7826396
C031403 2950 GSTP1
DFN7
FAEES3
GST3
GSTP
PI
glutathione S-transferase pi 1 (EC:2.5.1.18) benzyl isothiocyanate binds to and results in decreased activity of GSTP1 protein affects binding
/ decreases activity
protein 15355982
C031403 2950 GSTP1
DFN7
FAEES3
GST3
GSTP
PI
glutathione S-transferase pi 1 (EC:2.5.1.18) benzyl isothiocyanate results in decreased activity of GSTP1 protein decreases activity
protein 17937621
C031403 2950 GSTP1
DFN7
FAEES3
GST3
GSTP
PI
glutathione S-transferase pi 1 (EC:2.5.1.18) GSTP1 protein affects the metabolism of benzyl isothiocyanate affects metabolic processing
protein 7826396
15355982
C031403 4316 MMP7
MMP-7
MPSL1
PUMP-1
matrix metallopeptidase 7 (matrilysin, uterine) (EC:3.4.24.23) benzyl isothiocyanate inhibits the reaction [epigallocatechin gallate results in increased expression of MMP7 protein] decreases reaction
/ increases expression
protein 17928719
C031403 4316 MMP7
MMP-7
MPSL1
PUMP-1
matrix metallopeptidase 7 (matrilysin, uterine) (EC:3.4.24.23) benzyl isothiocyanate inhibits the reaction [Tretinoin results in increased expression of MMP7 mRNA] decreases reaction
/ increases expression
mRNA 17928719
C031403 10397 NDRG1
CAP43
CMT4D
DRG-1
DRG1
GC4
HMSNL
NDR1
NMSL
PROXY1
RIT42
RTP
TARG1
TDD5
N-myc downstream regulated 1 benzyl isothiocyanate results in increased expression of NDRG1 mRNA increases expression
mRNA 17937621
C031403 7296 TXNRD1
GRIM-12
TR
TR1
TRXR1
TXNR
thioredoxin reductase 1 (EC:1.8.1.9) benzyl isothiocyanate results in decreased activity of TXNRD1 protein decreases activity
protein 17937621
C031403 7296 TXNRD1
GRIM-12
TR
TR1
TRXR1
TXNR
thioredoxin reductase 1 (EC:1.8.1.9) NADP affects the reaction [benzyl isothiocyanate results in decreased activity of TXNRD1 protein] affects reaction
/ decreases activity
protein 17937621

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (6)

OMIM preferred title UniProt
#119900 Digital clubbing, isolated congenital P15428
#615040 Episodic pain syndrome, familial, 1; feps1 O75762
#259100 Hypertrophic osteoarthropathy, primary, autosomal recessive, 1; phoar1 P15428
#612244 Inflammatory bowel disease 13; ibd13 P08183
#607948 Mycobacterium tuberculosis, susceptibility to P11473
#277440 Vitamin d-dependent rickets, type 2a; vddr2a P11473

KEGG DISEASE (6)

KEGG disease name UniProt
H00036 Osteosarcoma P08684 (marker)
H00342 Tuberculosis P11473 (related)
H00784 Localized autosomal recessive hypotrichosis P11473 (related)
H01143 Vitamin D-dependent rickets P11473 (related)
H00457 Primary hypertrophic osteoarthropathy (PHO) P15428 (related)
H01246 Isolated congenital nail clubbing (ICNC) P15428 (related)