PCIDB

KNApSAcK Metabolite C00036068

Metabolite

KNApSAcK Entry

id C00036068
Name Buddlejasaponin IV
CAS RN 139523-30-1
Standard InChI InChI=1S/C48H78O18/c1-22-30(53)37(65-39-35(58)33(56)31(54)23(18-49)62-39)38(66-40-36(59)34(57)32(55)24(19-50)63-40)41(61-22)64-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-60-48)28(52)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3/t22-,23-,24-,25-,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38-,39+,40+,41+,43+,44+,45-,46+,47-,48+/m1/s1
Standard InChI (Main Layer) InChI=1S/C48H78O18/c1-22-30(53)37(65-39-35(58)33(56)31(54)23(18-49)62-39)38(66-40-36(59)34(57)32(55)24(19-50)63-40)41(61-22)64-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-60-48)28(52)17-46(45,48)7/h9,13,22-41,49-59H,8,10-12,14-21H2,1-7H3

Cluster

Phytochemical cluster No. 51
KCF-S cluster No. 11

Link

ChEMBL

By standard InChI CHEMBL510087
By standard InChI Main Layer CHEMBL510087

KEGG

By LinkDB

CTD

By CAS RN

Species

Summary

Plant class

class name count
asterids 2

Family

family name count
Apiaceae 1
Scrophulariaceae 1

List (2)

* NCBI
KNApSAcK organism *ID *family *plant class *kingdom
Buddleja japonica 26473 Scrophulariaceae asterids Viridiplantae
Bupleurum rigidum 199748 Apiaceae asterids Viridiplantae