PCIDB

KNApSAcK Metabolite C00030807

Metabolite

KNApSAcK Entry

id C00030807
Name Neochlorogenic acid / 5-Caffeoylquinic acid / 5-O-Caffeoylquinic acid
CAS RN 906-33-2
Standard InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14+,16-/m1/s1
Standard InChI (Main Layer) InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)

Cluster

Phytochemical cluster No. 6
KCF-S cluster No. 314

Link

ChEMBL

By standard InChI CHEMBL249450
By standard InChI Main Layer CHEMBL284616 CHEMBL230481 CHEMBL249450 CHEMBL1332980 CHEMBL1394423 CHEMBL1419611 CHEMBL1473644 CHEMBL1552319

KEGG

By LinkDB C17147

CTD

By CAS RN

Human Protein / Gene in interaction

30 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P10635 Cytochrome P450 2D6 Cytochrome P450 2D6 CHEMBL1332980 CHEMBL1741321 (1)
1 / 0
O60218 Aldo-keto reductase family 1 member B10 Enzyme CHEMBL284616 CHEMBL1942331 (1)
0 / 0
P35354 Prostaglandin G/H synthase 2 Oxidoreductase CHEMBL284616 CHEMBL1014033 (1)
0 / 3
Q12809 Potassium voltage-gated channel subfamily H member 2 KCNH, Kv10-12.x (Ether-a-go-go) CHEMBL1419611 CHEMBL1794573 (1)
2 / 2
Q13093 Platelet-activating factor acetylhydrolase Enzyme CHEMBL284616 CHEMBL1032505 (1)
3 / 0
P16473 Thyrotropin receptor Glycohormone receptor CHEMBL1419611 CHEMBL1614281 (1) CHEMBL1614361 (1)
3 / 2
P11712 Cytochrome P450 2C9 Cytochrome P450 2C9 CHEMBL1332980 CHEMBL1614027 (1) CHEMBL1741325 (1)
0 / 1
P00352 Retinal dehydrogenase 1 Enzyme CHEMBL1419611 CHEMBL1552319 CHEMBL1614458 (3)
0 / 0
O75496 Geminin Unclassified protein CHEMBL284616 CHEMBL2114780 (1)
0 / 0
O60656 UDP-glucuronosyltransferase 1-9 Enzyme CHEMBL284616 CHEMBL1908086 (1)
0 / 0
P15121 Aldose reductase Enzyme CHEMBL284616 CHEMBL1942674 (1) CHEMBL1942330 (1)
0 / 0
P10145 Interleukin-8 Secreted protein CHEMBL1419611 CHEMBL2114835 (2)
0 / 0
P40763 Signal transducer and activator of transcription 3 Transcription Factor CHEMBL284616 CHEMBL1029438 (1)
1 / 2
P04150 Glucocorticoid receptor NR3C1 CHEMBL1419611 CHEMBL1794382 (1)
0 / 1
P12931 Proto-oncogene tyrosine-protein kinase Src Src CHEMBL284616 CHEMBL1024397 (1)
0 / 0
P05177 Cytochrome P450 1A2 Cytochrome P450 1A2 CHEMBL1332980 CHEMBL1741322 (1)
0 / 0
Q99714 3-hydroxyacyl-CoA dehydrogenase type-2 Enzyme CHEMBL1332980 CHEMBL1394423 CHEMBL1419611 CHEMBL1552319 CHEMBL1613910 (2) CHEMBL1614227 (4)
3 / 3
P51692 Signal transducer and activator of transcription 5B Unclassified protein CHEMBL284616 CHEMBL1029439 (1)
1 / 1
P33261 Cytochrome P450 2C19 Cytochrome P450 2C19 CHEMBL1332980 CHEMBL1741323 (1)
1 / 1
P08684 Cytochrome P450 3A4 Cytochrome P450 3A4 CHEMBL1332980 CHEMBL1741324 (1)
0 / 1
O75164 Lysine-specific demethylase 4A Enzyme CHEMBL284616 CHEMBL1737991 (1)
0 / 0
P27695 DNA-(apurinic or apyrimidinic site) lyase Enzyme CHEMBL1552319 CHEMBL1614211 (1)
0 / 0
P19224 UDP-glucuronosyltransferase 1-6 Enzyme CHEMBL284616 CHEMBL1908083 (1)
0 / 0
Q16236 Nuclear factor erythroid 2-related factor 2 Unclassified protein CHEMBL1419611 CHEMBL2114890 (2)
0 / 0
P06239 Tyrosine-protein kinase Lck Src CHEMBL284616 CHEMBL1024396 (1)
0 / 1
B2RXH2 Lysine-specific demethylase 4E Enzyme CHEMBL1332980 CHEMBL1473644 CHEMBL1552319 CHEMBL1613914 (3)
0 / 0
P42224 Signal transducer and activator of transcription 1-alpha/beta Unclassified protein CHEMBL284616 CHEMBL1024398 (1)
3 / 3
Q96KQ7 Histone-lysine N-methyltransferase EHMT2 Enzyme CHEMBL284616 CHEMBL1332980 CHEMBL1738442 (2)
0 / 0
Q9NUW8 Tyrosyl-DNA phosphodiesterase 1 Enzyme CHEMBL1419611 CHEMBL1614364 (1)
1 / 1
O94925 Glutaminase kidney isoform, mitochondrial Enzyme CHEMBL284616 CHEMBL2114738 (1)
0 / 0

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (19)

OMIM preferred title UniProt
#300438 17-beta-hydroxysteroid dehydrogenase x deficiency Q99714
#600807 Asthma, susceptibility to Q13093
#209950 Atypical mycobacteriosis, familial P42224
#614162 Candidiasis, familial, 7; candf7 P42224
#609535 Drug metabolism, poor, cyp2c19-related P33261
#608902 Drug metabolism, poor, cyp2d6-related P10635
#245590 Growth hormone insensitivity with immunodeficiency P51692
#147060 Hyper-ige recurrent infection syndrome, autosomal dominant P40763
#603373 Hyperthyroidism, familial gestational P16473
#609152 Hyperthyroidism, nonautoimmune P16473
#275200 Hypothyroidism, congenital, nongoitrous, 1; chng1 P16473
#147050 Ige responsiveness, atopic; iger Q13093
#613688 Long qt syndrome 2; lqt2 Q12809
#300705 Mental retardation, x-linked 17; mrx17 Q99714
#300220 Mental retardation, x-linked, syndromic 10; mrxs10 Q99714
#613796 Mycobacterial and viral infections, susceptibility to, autosomal recessive P42224
#614278 Platelet-activating factor acetylhydrolase deficiency; pafad Q13093
#609620 Short qt syndrome 1; sqt1 Q12809
#607250 Spinocerebellar ataxia, autosomal recessive, with axonal neuropathy; scan1 Q9NUW8

KEGG DISEASE (22)

KEGG disease name UniProt
H00599 46,XX disorders of sex development (Disorders related to androgen excess) P04150 (related)
H00093 Combined immunodeficiencies (CIDs) P06239 (related)
H00036 Osteosarcoma P08684 (marker)
H01205 Coumarin resistance P11712 (related)
H00250 Congenital nongoitrous hypothyroidism (CHNG) P16473 (related)
H01269 Congenital hyperthyroidism P16473 (related)
H01171 Poor drug metabolism (PM) P33261 (related)
H00017 Esophageal cancer P35354 (related)
H00025 Penile cancer P35354 (related)
H00046 Cholangiocarcinoma P35354 (related)
H00016 Oral cancer P40763 (related)
H00107 Other well-defined immunodeficiency syndromes P40763 (related)
H00089 IFN-gamma/IL-12 axis P42224 (related)
H00363 Candidiasis P42224 (related)
H01109 Chronic mucocutaneous candidiasis (CMC) P42224 (related)
H00931 Growth hormone insensitivity with immunodeficiency P51692 (related)
H00720 Long QT syndrome Q12809 (related)
H00725 Short QT syndrome Q12809 (related)
H00480 Non-syndromic X-linked mental retardation Q99714 (related)
H00658 Syndromic X-linked mental retardation Q99714 (related)
H00925 2-Methyl-3-hydroxybutyryl-CoA dehydrogenase (MHBD) deficiency Q99714 (related)
H00063 Spinocerebellar ataxia (SCA) Q9NUW8 (related)