PCIDB

KNApSAcK Metabolite C00003616

Metabolite

KNApSAcK Entry

id C00003616
Name Digitalin / Digitalinum verum / Schmiedeberg's digitalin
CAS RN 752-61-4
Standard InChI InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16?,18-,19+,20+,21-,22+,23?,25+,26-,27+,28?,29?,30+,31-,32+,33+,34+,35-,36+/m1/s1
Standard InChI (Main Layer) InChI=1S/C36H56O14/c1-16-30(50-32-28(42)27(41)26(40)23(14-37)49-32)31(45-4)29(43)33(47-16)48-19-7-9-34(2)18(12-19)5-6-21-20(34)8-10-35(3)25(17-11-24(39)46-15-17)22(38)13-36(21,35)44/h11,16,18-23,25-33,37-38,40-44H,5-10,12-15H2,1-4H3

Cluster

Phytochemical cluster No. 56
KCF-S cluster No. 272

Link

ChEMBL

By standard InChI
By standard InChI Main Layer CHEMBL505674

KEGG

By LinkDB C08862

CTD

By CAS RN C034791

Related Disease

Diseases related to CTD interactions

1 disease from interactions of metabolites

MeSH disease OMIM compound disease name evidence type reference
pmid
D001281 C034791 Atrial Fibrillation therapeutic
16981216