PCIDB

KNApSAcK Metabolite C00002498

Metabolite

KNApSAcK Entry

id C00002498
Name Scoparone / 6,7-Dimethoxycoumarin / Aesculetin dimethyl ether
CAS RN 120-08-1
Standard InChI InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
Standard InChI (Main Layer) InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3

Cluster

Phytochemical cluster No. 25
KCF-S cluster No. 864

Link

ChEMBL

By standard InChI CHEMBL325864
By standard InChI Main Layer CHEMBL325864

KEGG

By LinkDB C09311

CTD

By CAS RN C018145

Species

Summary

Plant class

class name count
rosids 17
asterids 7
Magnoliophyta 1
Liliopsida 1

Family (Top 10)

family name count
Rutaceae 11
Asteraceae 3
Meliaceae 2
Clusiaceae 1
Gentianaceae 1
Apiaceae 1
Celastraceae 1
Malvaceae 1
Magnoliaceae 1
Verbenaceae 1

List (26)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Artemisia scoparia 72351 Asteraceae asterids Viridiplantae
Boronella koniambiensis 1226048 Rutaceae rosids Viridiplantae
Cedrelopsis grevei 864332 Rutaceae rosids Viridiplantae
Cedrelopsis grevei Baill 864330 Rutaceae rosids Viridiplantae
Citrus sinensis cv.Valencia 2706 Rutaceae rosids Viridiplantae
Dendrobium thyrsiflorum 117978 Orchidaceae Liliopsida Viridiplantae
Dictamnus angustifolius 77005 Rutaceae rosids Viridiplantae
Duranta repens 167917 Verbenaceae asterids Viridiplantae
Echinosophora koreensis 228658 Fabaceae rosids Viridiplantae
Fagara macrophylla 23513 Rutaceae rosids Viridiplantae
Ferula oopoda 371375 Apiaceae asterids Viridiplantae
Garcinia multiflora 1009474 Clusiaceae rosids Viridiplantae
Gentiana kurroo 21496 Gentianaceae asterids Viridiplantae
Gonospermum fruticosum 127982 Asteraceae asterids Viridiplantae
Gonospermum gomerae 127983 Asteraceae asterids Viridiplantae
Hibiscus taiwanensis 47605 Malvaceae rosids Viridiplantae
Khaya ivorensis 486173 Meliaceae rosids Viridiplantae
Khaya senegalensis L. 124952 Meliaceae rosids Viridiplantae
Liriodendron tulipifera 3415 Magnoliaceae Magnoliophyta Viridiplantae
Microtropis japonica 1089418 Celastraceae rosids Viridiplantae
Phellodendron amurense 68554 Rutaceae rosids Viridiplantae
Phellodendron japonicum MAXIM 68553 Rutaceae rosids Viridiplantae
Rubia wallichiana DECNE 25473 Rubiaceae asterids Viridiplantae
Zanthoxylum ailanthoides 159071 Rutaceae rosids Viridiplantae
Zanthoxylum integrifoliolum 67937 Rutaceae rosids Viridiplantae
Zanthoxylum schinifolium 354530 Rutaceae rosids Viridiplantae

Human Protein / Gene in interaction

4 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P05091 Aldehyde dehydrogenase, mitochondrial Oxidoreductase CHEMBL325864 CHEMBL641142 (1)
1 / 1
P56817 Beta-secretase 1 A1A CHEMBL325864 CHEMBL1936881 (1) CHEMBL1936882 (1)
0 / 0
P27338 Amine oxidase [flavin-containing] B Oxidoreductase CHEMBL325864 CHEMBL731146 (1)
0 / 0
P21397 Amine oxidase [flavin-containing] A Oxidoreductase CHEMBL325864 CHEMBL731146 (1)
1 / 1

CTD interaction (9)

compound gene gene name gene description interaction interaction type form reference
pmid
C018145 6347 CCL2
GDCF-2
HC11
HSMCR30
MCAF
MCP-1
MCP1
SCYA2
SMC-CF
chemokine (C-C motif) ligand 2 scoparone inhibits the reaction [Tetradecanoylphorbol Acetate results in increased expression of CCL2 mRNA] decreases reaction
/ increases expression
mRNA 16376386
C018145 6347 CCL2
GDCF-2
HC11
HSMCR30
MCAF
MCP-1
MCP1
SCYA2
SMC-CF
chemokine (C-C motif) ligand 2 scoparone inhibits the reaction [Tetradecanoylphorbol Acetate results in increased secretion of CCL2 protein] decreases reaction
/ increases secretion
protein 16376386
C018145 3576 IL8
CXCL8
GCP-1
GCP1
LECT
LUCT
LYNAP
MDNCF
MONAP
NAF
NAP-1
NAP1
interleukin 8 scoparone inhibits the reaction [Tetradecanoylphorbol Acetate results in increased expression of IL8 mRNA] decreases reaction
/ increases expression
mRNA 16376386
C018145 3576 IL8
CXCL8
GCP-1
GCP1
LECT
LUCT
LYNAP
MDNCF
MONAP
NAF
NAP-1
NAP1
interleukin 8 scoparone inhibits the reaction [Tetradecanoylphorbol Acetate results in increased secretion of IL8 protein] decreases reaction
/ increases secretion
protein 16376386
C018145 4790 NFKB1
EBP-1
KBF1
NF-kB1
NF-kappa-B
NF-kappaB
NFKB-p105
NFKB-p50
NFkappaB
p105
p50
nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 scoparone inhibits the reaction [Tetradecanoylphorbol Acetate affects the localization of NFKB1 protein] affects localization
/ decreases reaction
protein 16376386
C018145 4792 NFKBIA
IKBA
MAD-3
NFKBI
nuclear factor of kappa light polypeptide gene enhancer in B-cells inhibitor, alpha scoparone inhibits the reaction [Tetradecanoylphorbol Acetate results in increased phosphorylation of NFKBIA protein] decreases reaction
/ increases phosphorylation
protein 16376386
C018145 5966 REL
C-Rel
v-rel avian reticuloendotheliosis viral oncogene homolog scoparone inhibits the reaction [Tetradecanoylphorbol Acetate affects the localization of REL protein] affects localization
/ decreases reaction
protein 16376386
C018145 5970 RELA
NFKB3
p65
v-rel avian reticuloendotheliosis viral oncogene homolog A scoparone inhibits the reaction [Tetradecanoylphorbol Acetate affects the localization of RELA protein] affects localization
/ decreases reaction
protein 16376386
C018145 5970 RELA
NFKB3
p65
v-rel avian reticuloendotheliosis viral oncogene homolog A scoparone inhibits the reaction [Tetradecanoylphorbol Acetate results in increased activity of RELA protein] decreases reaction
/ increases activity
protein 16376386

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (2)

OMIM preferred title UniProt
#610251 Alcohol sensitivity, acute P05091
#300615 Brunner syndrome P21397

KEGG DISEASE (2)

KEGG disease name UniProt
H01071 Acute alcohol sensitivity P05091 (related)
H00548 Brunner syndrome P21397 (related)