PCIDB

KNApSAcK Metabolite C00002751

Metabolite

KNApSAcK Entry

id C00002751
Name Isochlorogenic acid b / 3,4-Dicaffeoylquinic acid
CAS RN 14534-61-3
Standard InChI InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23-,25+/m1/s1
Standard InChI (Main Layer) InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)

Cluster

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

Link

ChEMBL

By standard InChI CHEMBL249448
By standard InChI Main Layer CHEMBL358821 CHEMBL149674 CHEMBL177126 CHEMBL249448 CHEMBL453276 CHEMBL453537 CHEMBL1972460

KEGG

By LinkDB C10468

CTD

By CAS RN

Human Protein / Gene in interaction

2 ChEMBL Protein in interactions

accession description class description compound assay ID (# of activities) # of diseases
(OMIM / KEGG)
O60218 Aldo-keto reductase family 1 member B10 Enzyme CHEMBL249448 CHEMBL1942331 (1)
0 / 0
P15121 Aldose reductase Enzyme CHEMBL249448 CHEMBL1942330 (1)
0 / 0