PCIDB

KNApSAcK Metabolite C00002472

Metabolite

KNApSAcK Entry

id C00002472
Name Esculin
CAS RN 531-75-9
Standard InChI InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10?,12-,13+,14?,15-/m1/s1
Standard InChI (Main Layer) InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2

Cluster

Phytochemical cluster No. 25
KCF-S cluster No. 491

Link

ChEMBL

By standard InChI
By standard InChI Main Layer CHEMBL359043 CHEMBL482581 CHEMBL1434042 CHEMBL1515174 CHEMBL1536019 CHEMBL1619714 CHEMBL1624854

KEGG

By LinkDB C09264

CTD

By CAS RN D004929

Human Protein / Gene in interaction

22 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
P10635 Cytochrome P450 2D6 Cytochrome P450 2D6 CHEMBL1434042 CHEMBL1741321 (1)
1 / 0
P35354 Prostaglandin G/H synthase 2 Oxidoreductase CHEMBL482581 CHEMBL1014033 (1)
0 / 3
P04062 Glucosylceramidase Enzyme CHEMBL482581 CHEMBL1434042 CHEMBL1515174 CHEMBL1613818 (3)
6 / 4
P10253 Lysosomal alpha-glucosidase Hydrolase CHEMBL1434042 CHEMBL1515174 CHEMBL1614175 (2)
1 / 1
P29466 Caspase-1 C14 CHEMBL482581 CHEMBL1434042 CHEMBL1515174 CHEMBL1614158 (3)
0 / 0
P11712 Cytochrome P450 2C9 Cytochrome P450 2C9 CHEMBL1434042 CHEMBL1741325 (1)
0 / 1
O15296 Arachidonate 15-lipoxygenase B Enzyme CHEMBL482581 CHEMBL1613800 (1)
0 / 0
P00352 Retinal dehydrogenase 1 Enzyme CHEMBL482581 CHEMBL1434042 CHEMBL1515174 CHEMBL1614458 (3)
0 / 0
Q92830 Histone acetyltransferase KAT2A Enzyme CHEMBL1434042 CHEMBL1515174 CHEMBL1738606 (2)
0 / 0
O75496 Geminin Unclassified protein CHEMBL1434042 CHEMBL2114843 (1)
0 / 0
P42226 Signal transducer and activator of transcription 6 Unclassified protein CHEMBL1434042 CHEMBL1614338 (1) CHEMBL1613945 (1)
CHEMBL1614070 (1)
0 / 0
O94782 Ubiquitin carboxyl-terminal hydrolase 1 Enzyme CHEMBL1434042 CHEMBL1794467 (1)
0 / 0
P06280 Alpha-galactosidase A Enzyme CHEMBL482581 CHEMBL1434042 CHEMBL1515174 CHEMBL1614217 (2) CHEMBL1614369 (3)
1 / 1
P05177 Cytochrome P450 1A2 Cytochrome P450 1A2 CHEMBL1434042 CHEMBL1741322 (1)
0 / 0
Q99714 3-hydroxyacyl-CoA dehydrogenase type-2 Enzyme CHEMBL482581 CHEMBL1434042 CHEMBL1515174 CHEMBL1613910 (3) CHEMBL1614227 (1)
3 / 3
P15428 15-hydroxyprostaglandin dehydrogenase [NAD(+)] Enzyme CHEMBL482581 CHEMBL1434042 CHEMBL1515174 CHEMBL1614038 (3)
2 / 2
P55210 Caspase-7 C14 CHEMBL482581 CHEMBL1434042 CHEMBL1515174 CHEMBL1613779 (3)
0 / 0
P33261 Cytochrome P450 2C19 Cytochrome P450 2C19 CHEMBL1434042 CHEMBL1536019 CHEMBL1613777 (1) CHEMBL1741323 (1)
1 / 1
P08684 Cytochrome P450 3A4 Cytochrome P450 3A4 CHEMBL1434042 CHEMBL1741324 (1)
0 / 1
B2RXH2 Lysine-specific demethylase 4E Enzyme CHEMBL482581 CHEMBL1434042 CHEMBL1515174 CHEMBL1613914 (3)
0 / 0
O00255 Menin Unclassified protein CHEMBL482581 CHEMBL1614531 (1)
2 / 5
Q03164 Histone-lysine N-methyltransferase 2A Enzyme CHEMBL482581 CHEMBL1614531 (1)
1 / 3

Related Disease

Diseases related to proteins in ChEMBL interactions

OMIM (18)

OMIM preferred title UniProt
#300438 17-beta-hydroxysteroid dehydrogenase x deficiency Q99714
#119900 Digital clubbing, isolated congenital P15428
#609535 Drug metabolism, poor, cyp2c19-related P33261
#608902 Drug metabolism, poor, cyp2d6-related P10635
#301500 Fabry disease P06280
#608013 Gaucher disease, perinatal lethal P04062
#230800 Gaucher disease, type i P04062
#230900 Gaucher disease, type ii P04062
#231000 Gaucher disease, type iii P04062
#231005 Gaucher disease, type iiic P04062
#232300 Glycogen storage disease ii P10253
#605130 Hairy elbows, short stature, facial dysmorphism, and developmental delay Q03164
#145000 Hyperparathyroidism 1; hrpt1 O00255
#259100 Hypertrophic osteoarthropathy, primary, autosomal recessive, 1; phoar1 P15428
#300705 Mental retardation, x-linked 17; mrx17 Q99714
#300220 Mental retardation, x-linked, syndromic 10; mrxs10 Q99714
#131100 Multiple endocrine neoplasia, type i; men1 O00255
#168600 Parkinson disease, late-onset; pd P04062

KEGG DISEASE (24)

KEGG disease name UniProt
H00033 Adrenal carcinoma O00255 (related)
H00034 Carcinoid O00255 (related)
H00045 Malignant islet cell carcinoma O00255 (related)
H00246 Primary hyperparathyroidism O00255 (related)
H01102 Pituitary adenomas O00255 (related)
H00066 Lewy body dementia (LBD) P04062 (related)
H00126 Gaucher disease P04062 (related)
H00426 Defects in the degradation of ganglioside P04062 (related)
H00810 Progressive myoclonic epilepsy (PME) P04062 (related)
H00125 Fabry disease P06280 (related)
H00036 Osteosarcoma P08684 (marker)
H00069 Glycogen storage diseases (GSD) P10253 (related)
H01205 Coumarin resistance P11712 (related)
H00457 Primary hypertrophic osteoarthropathy (PHO) P15428 (related)
H01246 Isolated congenital nail clubbing (ICNC) P15428 (related)
H01171 Poor drug metabolism (PM) P33261 (related)
H00017 Esophageal cancer P35354 (related)
H00025 Penile cancer P35354 (related)
H00046 Cholangiocarcinoma P35354 (related)
H00001 Acute lymphoblastic leukemia (ALL) (precursor B lymphoblastic leukemia) Q03164 (related)
Q03164 (marker)
H00002 Acute lymphoblastic leukemia (ALL) (precursor T lymphoblastic leukemia) Q03164 (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)

Diseases related to CTD interactions

1 disease from interactions of metabolites

MeSH disease OMIM compound disease name evidence type reference
pmid
D013272 D004929 Stomach Diseases therapeutic
20678495