PCIDB

KNApSAcK Metabolite C00043178

Metabolite

KNApSAcK Entry

id C00043178
Name 3,5-Dicaffeoylquinic methyl ester / (-)-3,5-Dicaffeoylquinic methyl ester
CAS RN 159934-13-1
Standard InChI InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24-,26+/m1/s1
Standard InChI (Main Layer) InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(37-22(31)8-4-14-2-6-16(27)18(29)10-14)24(33)21(13-26)38-23(32)9-5-15-3-7-17(28)19(30)11-15/h2-11,20-21,24,27-30,33,35H,12-13H2,1H3

Cluster

Phytochemical cluster No. 6
KCF-S cluster No. 518

Link

ChEMBL

By standard InChI CHEMBL463337
By standard InChI Main Layer CHEMBL462817 CHEMBL463337 CHEMBL2048502

KEGG

By LinkDB

CTD

By CAS RN

Species

Summary

Plant class

class name count
asterids 1

Family

family name count
Apiaceae 1

List (1)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Chaerophyllum hirsutum 109101 Apiaceae asterids Viridiplantae

Human Protein / Gene in interaction

6 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P39900 Macrophage metalloelastase M10A CHEMBL2048502 CHEMBL2051216 (1) CHEMBL2051222 (1)
0 / 0
P14780 Matrix metalloproteinase-9 M10A CHEMBL2048502 CHEMBL2051215 (1) CHEMBL2051221 (1)
2 / 2
P03956 Interstitial collagenase M10A CHEMBL2048502 CHEMBL2051212 (1) CHEMBL2051218 (1)
0 / 1
P45452 Collagenase 3 M10A CHEMBL2048502 CHEMBL2051217 (1) CHEMBL2051223 (1)
1 / 1
P08253 72 kDa type IV collagenase M10A CHEMBL2048502 CHEMBL2051213 (1) CHEMBL2051219 (1)
1 / 3
P08254 Stromelysin-1 M10A CHEMBL2048502 CHEMBL2051214 (1) CHEMBL2051220 (1)
1 / 0

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (5)

OMIM preferred title UniProt
#614466 Coronary heart disease, susceptibility to, 6; chds6 P08254
#603932 Intervertebral disc disease; idd P14780
#613073 Metaphyseal anadysplasia 2; mandp2 P14780
#259600 Multicentric osteolysis, nodulosis, and arthropathy; mona P08253
#602111 Spondyloepimetaphyseal dysplasia, missouri type P45452

KEGG DISEASE (4)

KEGG disease name UniProt
H00028 Choriocarcinoma P03956 (related)
P08253 (related)
H00025 Penile cancer P08253 (related)
P14780 (related)
H00472 Torg-Winchester syndrome P08253 (related)
H00479 Metaphyseal dysplasias P14780 (related)
P45452 (related)