PCIDB

KNApSAcK Metabolite C00003609

Metabolite

KNApSAcK Entry

id C00003609
Name Calotropin
CAS RN 1986-70-5
Standard InChI InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1
Standard InChI (Main Layer) InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3

Cluster

Phytochemical cluster No. 56
KCF-S cluster No. 468

Link

ChEMBL

By standard InChI CHEMBL495949
By standard InChI Main Layer CHEMBL502127 CHEMBL495949 CHEMBL1992249

KEGG

By LinkDB C08855

CTD

By CAS RN